Biomedical subjects

B M Craven

Publications and source records attributed to B M Craven.

At least 37 records · Page 2Linked to original sources

PubMed1992

The electrostatic potential for the phosphodiester group determined from X-ray diffraction.

The charge density distribution in the crystal structure of ammonium dimethylphosphate at 123 K has been determined from x-ray diffraction data (MoK alpha) using 8437 reflections with sin theta/lambda less than 1.33 A-1 [NH4+.(CH3)2PO4-, M(r) = 143.08, monoclinic, P2(1)/c, a = 10.007(1), b = 6.926(1), c = 9.599(2) A, beta = 105.40(1) degrees, V = 641.4(3) A3, Z = 4, F000 = 304, Dx = 1.4815 g.cm-3, mu = 3.726 cm-1]. Least-squares structure refinement assuming Stewart's rigid pseudoatom model (variables including Slater-type radial exponents and electron populations for multipole terms extending to octapoles for C, N, O, and P, and dipoles for H) gave R(F2) = 0.039 for all reflections. The dimethylphosphate anion is in the gauche-gauche conformation and has approximate twofold symmetry. One phosphoryl O atom forms three hydrogen bonds and the other forms one. Neither of the ester O atoms is hydrogen bonded. For the dimethylphosphate anion isolated from the crystal structure, a map of the electrostatic potential obtained using the pseudoatom charge parameters shows that the phosphoryl O atoms are considerably more electronegative than the ester O atoms. The electrostatic potential distribution obtained in this way has been fitted by least squares to a system of atom-centered point charges. The potential calculated from these point charges agrees with the experimental result. It also agrees reasonably well with potentials obtained from three other systems of point charges that are widely used as part of the semiempirical force field for molecular mechanics and molecular dynamics calculations involving nucleic acids.

Electric Conductivity↗

PubMed1991

Disordered fatty-acid chains in piperazinium myristate and palmitate.

(I) Piperazinium n-tetradecanoate (myristate), C4H12N2(2+).2C14H27O2-, Mr = 542.85, m.p. = 368.9 K, triclinic, P1, a = 5.681 (1), b = 7.454 (1), c = 20.676 (3) A, alpha = 84.59 (1), beta = 86.37 (1), gamma = 81.73 (1) degrees, V = 861.5 A3, Z = 1, T = 296 K, Dm = 1.05, Dx = 1.05 g cm-3, F(000) = 304, Mo K alpha, lambda = 0.7107 A, mu = 0.723 cm-1, R = 0.062 for 2198 independent reflections with I greater than sigma (I). (II) Piperazinium n-hexadecanoate (palmitate), C4H12N2(2+).2C16H31O2-, Mr = 598.95, m.p. = 370.2 K, triclinic, P1, a = 5.678 (1), b = 7.472 (1), c = 22.916 (3) A, alpha = 84.64 (1), beta = 89.82 (1), gamma = 81.32 (1) degrees, V = 956.8 A3, Z = 1, T = 296 K, Dm = 1.04, Dx = 1.04 g cm-3, F(000) = 336, Mo K alpha, lambda = 0.7107 A, mu = 0.708 cm-1, R = 0.052 for 1931 independent reflections with I greater than sigma (I). These crystal structures, together with the previously reported n-decanoate and n-dodecanoate (laurate) salts, form an isostructural series. The piperazinium cations, which have a crystallographic centre of symmetry, are in the chair conformation. Each cation forms a salt bridge to four different anions with N ... O distances ranging from 2.67 to 2.70 A. The alkanoate chains are bent with torsion angles of 78.6 degrees (I) and 79.7 degrees (II) at the C3-C4 bond. The longer sections of the alkanoate chains are close-packed together in an antiparallel array.(ABSTRACT TRUNCATED AT 250 WORDS)

Fatty Acids↗

PubMed1991

Electrostatic potential for O-H-O in tetragonal ammonium dihydrogenphosphate.

NH4H2PO4, Mr = 115.03, tetragonal, I42d, a = 7.500 (1), c = 7.550 (2) A, V = 424.7 A3, Z = 4, D chi = 1.799 g cm-3, lambda(Cu K alpha) = 1.5418 A, mu = 49.08 cm-1, F(000) = 240, T = 298 K, R = 0.021 for 99 independent reflections. The O-H-O system with O...O distance 2.493 (3) A is described in terms of the H atom in a single site undergoing anisotropic thermal vibrations. Then the O...H distance is 1.31 (9) A, the O-H-O angle is 145 (8) degrees and the maximum mean-square amplitude of vibration for H is 1.1 (7) A2. However, the probability distribution function for the proton could well have a double peak as reported in isomorphous KH2PO4 from high-resolution neutron diffraction. The electrostatic potential well in which the H occurs has a minimum of -1.13 e A-1.

Chemical Phenomena↗

PubMed1991

Structure and thermal vibrations of adenosine from neutron diffraction data at 123 K.

The crystal structure of adenosine, C10H13N5O4, Mr = 267.24, has been refined by full-matrix least-squares methods using single-crystal neutron diffraction data (sin theta/lambda less than 0.79 A-1) measured at 123 K. Crystal data at 123 K: monoclinic, P2l, Z = 2, a = 4.7885 (8), b = 10.240 (2), c = 11.772 (2) A, beta = 99.59 (2) degrees, V = 569.2 A3, lambda = 1.0402 (1) A, Dn = 1.559 Mg m-3, mu = 191.1 m-1, F(000) = 175.72 fm, R(F2) = 0.044, wR(F2) = 0.055, S = 1.13 for 2450 reflections with F2 greater than 0.0. Bond lengths and angles have e.s.d.'s less than 0.002 A and 0.1 degrees for non-H atoms and less than 0.004 A and 0.3 degrees for H atoms. Values are in general agreement with those previously obtained from room-temperature X-ray data and with those obtained for 9-methyladenine by neutron diffraction at 126 K. Small displacements of amino H atoms from the least-squares plane through the non-H atoms of the adenine part appear to be the result of hydrogen bonding. There is an intermolecular interaction C2--H2...O2' with an H...O distance of 2.20 A. In its thermal vibrations, the adenosine molecule behaves as two rigid segments with a torsional libration about the glycosidic bond of 14.4 deg2 at 123 K. The force constant for this libration, as determined from the diffraction data, is 73 (10) J mol-1 deg-2.

Adenosine↗

PubMed1991

Structure of the adipate complex [Na2(C6H9O4)2(C6H10O4)].2H2O from neutron diffraction at 220 and 295 K.

The crystal structure of sodium hydrogen adipate-adipic acid (2/1) dihydrate, [Na2(C6H9O4)2(C6H10O4)].2H2O, Mr = 518.4, has been determined from neutron diffraction data collected at 220 and 295 K. Crystals are monoclinic, space group C2/m, with Z = 2. At 295 K, a = 9.378 (2), b = 13.379 (5), c = 10.247 (3) A, beta = 95.93 (3) degrees, V = 1278.8 (7) A3, Dn = 1.346, Dm = 1.348 (1) g cm-3 (in dibromomethane/bromobutane), lambda = 1.1588 (2) A, mu = 2.186 cm-1, F(000) = 176.4 fm, R(F2) = 0.108 for all 1995 nonequivalent reflections with sin theta/lambda less than 0.71 A-1. The crystal structure is similar at 220 K except for reduced nuclear mean-square displacements. Hydrogen adipate subunits (called A) are linked end-to-end in infinite chains by very short O...O (2.44 A) hydrogen bonds where the H nuclei are on centers of symmetry within the experimental error. The Na cation is octahedrally coordinated by O atoms from molecules A and also by non-ionized adipic acid molecules (called B). The B molecules have large mean-square nuclear displacements which are described in terms of anharmonicity and disorder.

Adipates↗

PubMed1991

Crystal structure and thermal vibrations of cholesteryl acetate from neutron diffraction at 123 and 20 K.

Cholesteryl acetate (C29H48O2) at 20 K is monoclinic, space group P2(1) with a = 16,521 (4), b = 9,220 (2), c = 17,620 (5) A, beta = 107.18 (2) degrees and Z = 4 (two molecules in the asymmetric unit). The crystal structure, earlier determined by X-ray diffraction at 123 K, has been redetermined at 123 and 20 K by neutron diffraction (7447 reflections at 123 K, 7281 at 20 K; sin theta/lambda less than 0.69 A-1) and refined by full-matrix least squares with 1423 variables to give R(F2) = 0.10 at 123 K, 0.06 at 20 K. Results at 20 K are more accurate not only because nuclear thermal vibrations have reduced amplitudes but also because a larger crystal was used for data collection. At 20 K, the average of 44 methylene C-H bond lengths is 1,102 (8) A (sigma from the observed distribution) and 1.103 (6) A for 16 methine groups. The 22 methylene H-C-H angles [106.2 (9) degrees] all fall within a narrow range. Analysis of nuclear anisotropic thermal parameters shows that intramolecular vibrations of the H nuclei are highly significant with similar mean-square amplitudes at 123 and 20 K. Torsional vibrations around the C-CH3 bonds of the C18 and C19 methyl groups have r.m.s. amplitudes of about 7 degrees. For methylene groups, mean-square amplitudes are a minimum for C-H bond stretching (0.006 A2) and a maximum for CH2 in-plane vibrations (0.024 A2). Values of Beq for the H-atom intramolecular vibrations are 0.8, 1.2 and 1.6 A2 for methine, methylene and methyl H atoms respectively. These results can be used to estimate Beq for H atoms in crystal structure determinations carried out by X-ray diffraction. The anisotropic intramolecular vibrations of the H nuclei contribute to the effective shape of the H atoms which, from the observed anisotropy in the distribution of intermolecular H...H distances, appears to be flattened along the direction of the C-H bond.

Cholesterol Esters↗

PubMed1991

Crystal structure of cholestanyl caprylate and binary phase behavior with cholesteryl caprylate.

The crystal structure of cholestanyl n-octanoate (caprylate) (C35H62O2) is monoclinic with space group A2 and cell dimensions a = 10.103(7), b = 7.646(7), c = 87.63(7) A, beta = 90.51(6) degrees; Z = 8 [two molecules (A, B) in asymmetric unit], V = 6769 A3, Dc = 1.010 g cm-3. Integrated X-ray intensities for 3798 reflections with I greater than 2 sigma (I) were measured with a rotating anode diffractometer at room temperature. The structure was determined using direct methods. Block diagonal least squares refinement gave R = 0.111. Molecules A and B have almost fully extended conformations, but differ significantly in the rotation about the ester bond and in the C17 chains. The molecular packing in the crystal structure of cholestanyl caprylate consists of stacked bilayers each having d002 = 43.8 A in thickness and within each bilayer, cholestanols pack with cholestanols and caprylate chains pack with caprylate chains. The crystal structure is very similar to that of cholesteryl myristate but is quite different from that of cholesteryl caprylate. The phase equilibria of the cholestanyl caprylate/cholesteryl caprylate binary system have been shown to involve limited mutual solubility of the two components and to have a eutectic point at 73% cholestanyl caprylate. The cholesteric mesophase is monotropic at all compositions except for a narrow range near the eutectic point where it is enantiotropic.

Cholesterol Esters↗

PubMed1990

Electrostatic properties of cytosine monohydrate from diffraction data.

The charge density distribution in deuterated cytosine monohydrate [4-(2H2)-amino-2(1H)-(1-2H)-pyrimidinone], C4H2D3N3O.D2O, Mr = 134.15, monoclinic, P2(1)/c, a = 7.714 (1), b = 9.825 (1), c = 7.506 (2) A, beta = 100.52 (1) degrees, Z = 4, has been determined from 1432 X-ray reflections [sin theta/lambda less than 1.15 A-1, Mo K alpha, lambda = 0.7093 (1) A] collected at 82 (2) K. Least-squares structure refinement assuming Stewart's rigid pseudoatom model gave R(F) = 0.041, with all nuclear positions and H/D anisotropic thermal parameters having fixed values previously determined by neutron diffraction. The cytosine and water molecules are both electrically neutral within experimental error (0.09 e). Molecular dipole moments are mu = 8.0 (1.4) debye for cytosine and 2.3 (3) debye for water. For the doubly hydrogen-bonded cytosine dimer (N1-D1...N3', N4-D4...O2') isolated from the crystal, the electrostatic energy of interaction is estimated to be -96 (27) kJ mol-1. Maps of the electrostatic potential for molecules isolated from the crystal indicate that the electronegativity of the hydrogen-bonding acceptor sites can be ranked with the water O atom, cytosine N(3) and carbonyl O(2) in decreasing order.

Crystallization↗

PubMed1989

Crystal structure of 1-methyluracil from neutron diffraction at 15, 60 and 123 K.

The crystal structure of 1-methylpyrimidine-2,4-dione (1-methyluracil, C5H6N2O2) has been determined at 15, 60 and 123 K from neutron diffraction data. Molecules lie in the eightfold special positions (symmetry m) of space group Ibam, with a = 13.213 (2), b = 13.172 (2), c = 6.163 (1) A at 15 K. Full-matrix least-squares refinements based on 807 (15 K), 805 (60 K) and 815 (123 K) reflections with sin theta/lambda less than 0.69 A-1 converged with R(F2) = 0.023, 0.024 and 0.024 respectively. Bond lengths and angles have e.s.d.'s less than 0.002 A and 0.2 degrees. Detailed analysis of the anisotropic thermal parameters gives estimates of the zero-point internal vibrations for all nuclei and also for molecular rigid-body thermal vibrations at 15, 60 and 123 K. With thermal-vibration corrections there is good agreement in bond lengths and angles at the three temperatures.

Crystallography↗

PubMed1989

Crystal structure of form II of cholesteryl palmitelaidate at 295 K.

Form II for cholesteryl palmitelaidate (trans-9-hexadecenoate) (C43H74O2) is monoclinic P2(1) with a = 12.745(3), b = 9.006(2), c = 18.153(4) A, beta = 96.63 (2) degrees, Z = 2. The X-ray crystal structure of form II has been determined from 2506 reflections of which 2126 gave (F greater than 2 sigma). The data up to sin theta/lambda = 0.44A-1 (Dmin = 1.14 A) were measured with CuK alpha radiation from a sealed tube. These were supplemented up to sin theta/lambda = 0.52 A-1 (Dmin = 0.96 A) by measurements on the same crystal using a rotating anode X-ray source. The electron density was diffuse in the ester chain and the atoms of the cholesteryl tail were found to be disordered. The tail and the chain atoms were refined by restrained least squares methods to give R = 0.087 and Rw = 0.10 for reflections with F greater than 2 sigma. Crystal forms I and II represent two standard structure types already characterized for fatty acid esters of cholesterol. In form II, the ester chain is almost fully extended as is also the case for one of the two independent molecules (A) in form I. In form II, the chains pack loosely together for most of their length. M.s. amplitudes of thermal vibration for the chain C-atoms are almost uniform along the entire chain (approximately 0.25 A2 at 295 K). In form I, the proximal part of the A chain is surrounded by rigid cholesteryl groups. In this region, C-atom m.s. amplitudes are much reduced (approximately 0.10 A2) but they increase to about 0.5 A2 at the distal end of the chain where packing is very loose.

Cholesterol Esters↗

PubMed1988

Thermal vibrations and electrostatic properties of parabanic acid at 123 and 298 K.

The crystal structure of parabanic acid (1H,3H-imidazoletrione, C3H2N2O3, Mr = 114.1) at 123 K [monoclinic, P2(1)/n, Z = 4, a = 10.704 (2), b = 8.187 (2), c = 4.969 (1) A, beta = 92.32 (1)o] has been determined by neutron and X-ray diffraction. Neutron reflections [1658, (sin theta)/lambda less than or equal to 0.78 A-1, lambda = 1.0470 (1) A, mu = 0.75 cm-1] in full-matrix least-squares refinement (wR = 0.055) gave nuclear parameters with bond lengths having estimated standard deviations (e.s.d.'s) of 0.001 A. X-ray reflections [3150 with magnitude of F magnitude of greater than or equal to 3 sigma and (sin theta)/lambda less than or equal to 1.3 A-1, Mo Ka, lambda = 0.7093 (1) A, mu = 1.708 cm-1] were used in full-matrix least-squares refinement (R = 0.022) assuming Stewart's rigid pseudoatom model, so as to determine the charge-density distribution. Sharp features near the O nuclei in the residual electron density map noted by Craven & McMullan (CM) [Acta Cryst. (1979), B35, 934-945] in their 298 K study were absent at 123 K. New refinements using CM's 298 K data give significant third-order thermal parameters for O atoms due to anharmonic molecular stretching, with good agreement between probability density functions, (p.d.f.'s) from X-ray and neutron diffraction. When deconvoluted from the thermal vibrations in the crystal, deformation charge densities derived at 298 and 123 K are in satisfactory agreement and conform closely to the 2 mm symmetry of the isolated molecule. The molecular dipole moment is 2.3 (3) D [7.7 (10) x 10(-30) C m]. A map of molecular electrostatic potential indicates that the carbonyl O atoms in parabanic acid are weakly electronegative. This is confirmed by calculation of the electrostatic energy of interaction for the two distinct H-bonded pairs of molecules isolated from the crystal. Energy values are weakly attractive [-7 (3) and 5 (2) kJ mol-1]. Similar calculations are less reliable for pairs of molecules forming intermolecular C....O distances as short as 2.75 A. However, depending on the model, energy values are repulsive or negligibly small. Thus the high stability of parabanic acid crystals (m.p. 516 K with decomposition) cannot be explained.

Chemical Phenomena↗

PubMed1987

Commensurate molecules in isostructural crystals of cholesteryl cis- and trans-9-hexadecenoate.

At 295 K, crystals of form I of cholesteryl cis-9-hexadecenoate (palmitoleate) and cholesteryl trans-9-hexadecenoate (palmitelaidate) are difficult to distinguish by X-ray diffraction. Both form monoclinic thin plates, space group P21 with two molecules (C43H74O2) A and B in the asymmetric unit. Unit cell dimensions for cholesteryl palmitelaidate (I) are a = 12.827(4), b = 9.075(4), c = 35.67(1) A, beta = 93.42(3) degrees, very similar to those of the palmitoleate crystals. Other crystals (form II) of the palmitelaidate ester are described. The crystal structure of form I of cholesteryl palmitelaidate has been determined from 3657 reflections (sin theta/lambda less than 0.46 A-1) measured at 295 K using CuK alpha X-radiation and refined to give Rw(F) = 0.095. The molecular packing arrangement is isostructural to that of the previously determined crystal structure of cholesteryl palmitoleate. In both crystals, the fatty acid chains of the A molecules are kinked at the double bond but are nearly straight. The chains of B molecules have more complicated dislocations and are bent. It is remarkable that, neglecting their detailed conformations, corresponding fatty acid chains in the two crystal structures have similar overall shapes, although palmitoleate chains have cis-ethylenic groups and palmitelaidate chains have trans groups.

Cholesterol Esters↗

PubMed1986

Conformation of the oleate chains in crystals of cholesteryl oleate at 123 K.

At 123 K, crystals of cholesteryl cis-9-octadecenoate (cholesteryl oleate, C45H78O2) are monoclinic, space group P2(1) with unit cell dimensions a = 12.356(2), b = 8.980(3), c = 18.382(2) A, beta = 85.49(2) degrees, and have two molecules in the unit cell. The crystal structure including all H atoms has been determined from 3812 independent X-ray reflections with sin theta/lambda less than 0.61 A-1 and refined to give Rw = 0.08. At 123 K, the crystal structure consists of an antiparallel efficient packing of cholesteryl ring systems to form layers that are very similar to those observed in the room temperature structure. The oleate chains that protrude from these layers have a somewhat different packing arrangement from the room temperature structure because they have undergone a conformational change. At 123 K, the oleate chains are well ordered and are almost fully extended except for a kink at the cis double bond. The oleate chains at 123 K are 1.7 A longer than at 295 K due in part to an uncoiling whereby their helical character is lost. On cooling, there is a substantial change in the unit cell beta-angle from obtuse (93.3 degrees) to acute (85.5 degrees) which involves a shearing motion of 2.5 A between adjacent molecular layers. Cell dimension measurements at 10 temperatures in the range 295 K to 123 K show that much of the change occurs in two narrow ranges centered at 262 K and 215 K.

Cholesterol Esters↗

PubMed1984

Conformational changes of cholesteryl palmitoleate in the crystal structure at low temperature.

At 123 K, crystals of cholesteryl cis-9-hexadecenoate (cholesteryl palmitoleate, C45H74O2) are monoclinic, space group P2(1) with cell dimensions a = 12.917(7), b = 8.910(5), c = 34.04(1) A, beta = 94.95(7) degrees [lambda(CuK alpha) = 1.5424 A] having two independent molecules (A and B) per unit cell. The crystal structure has been determined from 6178 reflections with sin theta/lambda less than or equal to 0.56 A-1, of which 3406 gave [F] greater than 3 sigma. Structure refinement by alternating cycles of Fourier syntheses and block diagonal least squares gave R = 0.24 for all reflections, R = 0.13 for reflections [F] greater than 3 sigma. At 123 K, the crystal structure consists of closely packed layers very similar to those at 295 K. However, there are major conformational differences in the layer interface region, which affect the ester chain of molecule B and the C(17) tail of molecule A. Although the electron density is diffuse in this region, the B-chain, which is bent, appears to be ordered at 123 K and has a different conformation from the disordered B-chains at 295 K. The change in the A-tail, which is twisted at 123 K and extended at 295 K, is very similar to that which occurs in two of the molecules when anhydrous cholesterol undergoes phase transition. Measurements of the unit cell dimensions at twelve temperatures (295 K to 123 K) indicate that the major changes in the crystal structure of cholesteryl palmitoleate occur in a 10 K range near 173 K.

Cholesterol Esters↗

PubMed1984

Conformation and packing of unsaturated chains in crystals of cholesteryl nervonate at 123 K.

At 123 K, cholesterol cis-15-tetracosenoate (cholesteryl nervonate, C51H90O2) is monoclinic, space group P2(1) with a = 12.948(5), b = 8.805(5), c = 42.98(5) A, beta = 105.93(3) degrees, [lambda(CuK alpha) = 1.5418 A], having two independent molecules (A) and (B) in the unit cell. The crystal structure at 123 K has been determined from 6329 reflections with sin theta/lambda less than 0.54 A-1, of which 1990 gave I greater than 2 sigma(I). Structure refinement by Fourier methods and block diagonal least squares gave R = 0.232 for all reflections, R = 0.135 for those with I greater than 2 sigma(I). The crystal structure consists of layers in which there is close packing of cholesteryl groups and the proximal segments of the ester chains. This layer structure occurs also in cholesteryl palmitoleate and the alkanoate esters C9 through C12. Because the nervonate chains are longer, they become aligned in the interface region between layers, but without a regular subcell structure being established. The nervonate (A)-chain is almost extended, while the (B)-chain has two bends, one in the saturated region. Both chains have complex dislocations at the cis-double bond.

Cholesterol Esters↗

PubMed1983

Conformation and packing of unsaturated chains in cholesteryl linolelaidate at 123 K.

At 123 K, crystals of cholesteryl trans-9-trans-12-octadecadienoate (cholesteryl linolelaidate, C47H76O2) are monoclinic, space group P2(1) with cell dimensions a = 13.03(3), b = 8.76(2), c = 17.90(4) A, beta = 89.7(2) degrees, having two molecules per unit cell. The crystal structure has been determined from 2041 X-ray intensities with sin theta/lambda less than 0.48 A-1, of which 922 gave I greater than 2 sigma(I). The hydrogen atoms were found in a difference Fourier synthesis. Block diagonal least squares refinement assuming isotropic thermal parameters has converged with Rw = 0.13. The molecule is fully extended (length 43.3 A), except for a symmetric bowing in the linolelaidate chain segment which contains the two unconjugated trans ethylenic bonds. The torsion angles at the four C--C bonds adjacent to the C=C bonds are all in the preferred (+/-)-skew range. Chain packing is efficient, without having a regular subcell structure. There is a similarity with the overall conformation of the oleate chains in crystals of cholesteryl oleate. Although chemically disparate, the oleate and linolelaidate chains have similar crystal environments.

Cholesterol Esters↗

PubMed1979

Crystal structure of 1:1 complex of barbital with 1-methylimidazole.

The prediction of a strong hydrogen-bonding interaction between barbital and 1-methylimidazole was confirmed. Two crystal complexes were obtained, 1:1 and 2:1, and the X-ray structure was determined for the 1:1 complex, which is monoclinic, space group P21/c, with a = 12.236(3) A, b = 11.332(4) A, c = 12.495(4) A, and beta = 120.67(1) degrees. The structure contains disk-shaped hydrogen-bonded tetramers with two molecules of each kind. There is a short NH...N hydrogen bond (2.82 A) in which barbiturate provides the NH donor.

Barbital↗

PubMed1979

Crystal structure of cholesteryl decanoate.

Cholesteryl decanoate (C37H64O2) is monoclinic, space group P2I, with cell dimensions a = 12.931 (6), b = 9.066 (2), c = 30.22 (1) A, beta = 91.14 (4) degrees, and Z = 4. The atomic coordinates from cholesteryl laurate were used in an initial trial structure which was refined by block diagonal least-squares methods with 1846 observed X-ray reflections (R = 0.129). Molecules A and B have almost fully extended conformations, except at the ester bonds and towards the end of the decanoate B chain. The molecules are arranged in antiparallel array forming monolayers of thickness d001 = 30.22 A, with the molecular long axis making an angle of about 67 degrees with the layer interface. The crystal structure is very similar to that of cholesteryl nonanoate and cholesteryl laurate.

Cholesterol Esters↗