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At least 55 records · Page 3Linked to original sources
PubMed1978

A purine nucleoside unequivocally constrained in the syn form. Crystal structure and conformation of 8-(alpha-hydroxyisopropyl)-adenosine.

Crystals of 8-(alpha-hydroxyisopropyl)-adenosine dihydrate, C13H19N5O5.2H2O, belong to the monoclinic space group P21. Cell dimensions are a = 8.259 (1), b = 11.117 (2), c = 9.663 (1) A, beta = 109.65 (2) degrees. Intensity data were collected on a four-circle diffractometer and the structure was solved by direct methods. Block diagonal least-squares refinement led to R = 0.031 for 1467 reflections. The glycosyl torsion angle chiCN is 241.4 degrees, corresponding to a syn conformation. The conformation of the exocyclic C(4')-C(5') bond is gauche-gauche and the sugar pucker is C(2') endo. It is considered that the bulky, tetrahedral, neutral 8-substituent, with an effective van der Waals radius of 3.5--4.0 A, provides an adenosine analogue which should exhibit the syn conformation about the glycosidic bond in solution as well as in solid state, irrespective of the nature of the sugar pucker. It should therefore be suitable for studies of interactions with enzyme systems requiring the anti conformation of the nucleoside or nucleotide.

Adenosine↗
PubMed1975

The crystal structure of acetylcholine beta-resorcylate.

Acetylcholine beta-resorcylate, C14H21NO6, crystallizes in space group P21/c with a unit cell having dimensions a=14.562(6), b=14.109(4), c=15.096(6) A, and beta=106.90(3) degrees. Z=8. The structure was determined by direct methods from diffractometer collected three-dimensional X-ray data and refined by full-matrix least-squares techniques to an R index of 0.078. Layers of beta-resorcylate ions alternate with layers of acetylcholine ions. The beta-resorcylate ions are linked together in infinite chains by strong hydrogen bonds while no hydrogen bonds involve the acetylcholine ions.

Acetylcholine↗
PubMed1979

Polyoma virion and capsid crystal structures.

X-ray diffraction shows that complete virus particles and empty capsids crystallize isomorphously. The surface morphology of the protein coat, as revealed by electron microscopy, is the dominant structural feature determining the intensity of x-ray reflections to a resolution of approximately 30 angstroms. The structure and variability of the viral chromatin core can now be analyzed by comparison of electron density maps.

Crystallization↗
PubMed1979

Conformation of exocyclic amino groups in purines and pyrimidines: crystal structure and conformation of 1-methyl-N4-hydroxycytosine hydrochloride.

The hydrochloride salt of 1-methyl-N4-hydroxycytosine crystallizes in the triclinic space group P1 with cell dimensions: a = 8.232(1), b = 9.293(1), c = 5.416(1) A (1 A = 0.1 nm); alpha = 91.95(1), beta = 91.72(2), gamma = 71.56(1) degrees (SE in parentheses). The structure was solved by direct methods and refined to R = 3.7% for 1514 reflections. Despite the absence of an intramolecular hydrogen bond in the solid state, the N4-hydroxy substituent is syn to the ring N(3). This conformation, which probably prevails also in the neutral form, is of relevance to the mechanism of attack of cytosine by hydroxylamine, known to involve predominantly the cytosine cation, as well as to the mechanism of hydroxylamine mutagenesis. Such conformational aspects are also relevant to other phenomena, including translation and restriction.

Crystallization↗
PubMed1975

Crystal structures of synthetic analgetics. IV. Dextropropoxyphene.

The molecular and cystal structure of dextropropoxyphene has been determined by X-ray methods. The crystals are monoclinic, space group P21, with unit cell dimensions a=9.257(2) A; b=9.048(3) A; c=12.074(7) A; beta=93.01(4)degrees. The phase problem was solved by direct methods and the model refined to an R-value of 0.038 for 1799 observed reflections. E.s.d's are, in average, 0.004 A and O.3 degrees in interatomic distances and angles, respectively. The propylamine chain in nearly fully extended, the dihedral angel C4-C5-C7-N being -174.2 degrees. The conformation of this side chain is similar to that in the hydrochloride of the title compound. Thus the proposed bioactive conformation is not preferred by propoxyphene in the crystalline state, as was the case for the free base of methadone.

Chemical Phenomena↗
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↗
PubMed1975

Crystal structure of a compound featuring caffeine bound at C8 to ruthenium (III).

The structure of a novel ruthenium purine compound, trans-chloro-8-caffeinechlorotriamminruthenium(III) chloride monohydrate, has been determined using single-crystal x-ray techniques. This compound crystallizes in space group Pbca (D152h) with cell dimensions a equal to 11.341 (3)A, b equal to 11.606 (5) A, c equal to 26.673 (7) A, Z equals to 8. The observed and calculated densities are 1.79 plus or minus 0.01 and 1.781 g/cm3, respectively. The structure has been refined using full-matrix least-squares methods to R equal to 0.059 based on 1314 independent observed reflections. The coordination geometry at the ruthenium atom is distorted octahedral. The carbon-ruthenium bond length is 2.03 (1) A. The chloride-ruthenium bond lengths are 2.350 (4) A and 2.427 (3) A for the cis and trans forms respectively suggesting a strong trans-influence due to the caffeine.

Caffeine↗
PubMed1979

Low resolution crystal structure of lipase from Geotrichum candidum (ATCC34614).

Lipase from Geotrichum candidum (ATCC34614) is a glycerol ester hydrolase which has a molecular weight of 55,000 with about 7% carbohydrate, displaying a high affinity for triolein. The enzyme was crystallized from more than 2% protein solution without using any salt or organic solvent. The crystals were cross-linked by soaking in 0.37% glutaraldehyde solution (0.1 M acetate buffer solution, pH 5.6). The structure was determined by X-ray diffraction using the isomorphous replacement technique. Two heavy-atom derivatives [K2PtCl4 and UO2(CH3COO)2] were obtained by the soaking method. The electron density map calculated at 5 A resolution clearly showed the molecular boundary. A balsa wood model was made on the basis of the 6 A electron density map. The molecular has an ellipsoidal shape with dimensions of 70 A X 50 A X 50 A. Several columns of density corresponding to alpha-helix and a few clefts were found in the molecule. The active site is presumably located in the vicinity of one of the Pt sites in the Pt-derivative crystal, judging from the inactivation of the enzyme by K2PtCl4.

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