Biomedical subjects
Publications and source records attributed to Justo Cobo.
In the title compound, C19H16ClN5O2, the molecules are linked into chains of edge-fused rings by a combination of two independent C-H...O hydrogen bonds, augmented by a centrosymmetric pi-pi stacking interaction.
The title compound is a salt, C(9)H(14)N(+).NO(3)(-), in which two N-H...O hydrogen bonds and two C-H...O hydrogen bonds generate a three-dimensional framework structure. The combination of one N-H...O hydrogen bond and one C-H...O hydrogen bond generates a finite (zero-dimensional) centrosymmetric R(4)(4)(14) aggregate containing two cations and two anions; the combination of the two N-H...O hydrogen bonds generates a one-dimensional C(2)(2)(6) chain of alternating cations and anions, and the combination of one N-H...O hydrogen bond and two C-H...O hydrogen bonds generates a two-dimensional sheet of alternating R(4)(4)(14) and R(8)(6)(34) rings.
Molecules of 8-methyl-10-phenyl-6,10-dihydro-5H-benzo[h]pyrazolo[3,4-b]quinoline, C21H17N3, (I), are linked into cyclic centrosymmetric dimers by means of paired C-H...N hydrogen bonds. In each of 8-methyl-7,10-diphenyl-6,10-dihydro-5H-benzo[h]pyrazolo[3,4-b]quinoline, C27H21N3, (II), and 8-methyl-7-(4-methylphenyl)-10-phenyl-6,10-dihydro-5H-benzo[h]pyrazolo[3,4-b]quinoline, C28H23N3, (III), the molecules are linked by C-H...pi(arene) hydrogen bonds into sheets, although the detailed construction of the sheets is entirely different in (II) and (III). The molecules of 7-(4-methoxyphenyl)-8-methyl-10-phenyl-6,10-dihydro-5H-benzo[h]pyrazolo[3,4-b]quinoline, C28H23N3O, (IV), are linked into a complex three-dimensional framework structure by a combination of C-H...N, C-H...O and three independent C-H...pi(arene) hydrogen bonds.
The molecules of 10-methyl-8-phenyl-11-(3-pyridyl)-6,8-dihydro-5H-benzo[f]pyrazolo[3,4-b]quinoline, C26H20N4, (I), are linked by a single C-H...N hydrogen bond into cyclic R(4)(4)(12) tetramers generated by a -4 axis. In isomeric 10-methyl-8-phenyl-11-(4-pyridyl)-6,8-dihydro-5H-benzo[f]pyrazolo[3,4-b]quinoline, (II), which crystallizes with Z' = 2 in space group P2(1)2(1)2, the two independent molecules are nearly enantiomeric but there are no direction-specific interactions between them.
In each of the four title compounds, namely (Z)-5-benzylidene-2-thioxothiazolidin-4-one, C10H7NOS2, (I), which crystallizes with Z' = 2 in space group P2(1)/n, (Z)-5-(4-methylbenzylidene)-2-thioxothiazolidin-4-one, C11H9NOS2, (II), (Z)-2-thioxo-5-[4-(trifluoromethyl)benzylidene]thiazolidin-4-one, C11H6F3NOS2, (III), and (Z)-5-(4-methoxybenzylidene)-2-thioxothiazolidin-4-one, C11H9NO2S2, (IV), there is a very wide C-C-C angle (ca 130 degrees ) at the methine C atom linking the two rings. Pairs of N-H...O hydrogen bonds link the two independent molecules in (I) into a cyclic dimeric unit, and these units are further linked into complex sheets by three independent C-H...pi(arene) hydrogen bonds. The molecules of (II) are linked by paired N-H...O hydrogen bonds into centrosymmetric R(2)(2)(8) dimers; the molecules of (III) and (IV) are linked into chains of rings, which are constructed from a combination of N-H...S and C-H...O hydrogen bonds in (III), and from a combination of N-H...O and C-H...S hydrogen bonds in (IV).
A second, monoclinic, polymorph of the title compound, C19H19N3O, is reported. In this polymorph, the molecules are linked into chains by paired C-H...pi hydrogen bonds and the chains are linked into sheets by pi stacking interactions.
5-methyl-2-(4-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]pyrazolo[1,5-a]pyrimidine, C17H17N3, 2-(4-chlorophenyl)-5-methyl-7,8-dihydro-6H-cyclopenta[g]pyrazolo[1,5-a]pyrimidine, C16H14ClN3, and 2-(4-bromophenyl)-5-methyl-7,8-dihydro-6H-cyclopenta[g]pyrazolo[1,5-a]pyrimidine, C16H14BrN3, are isostructural; in each compound, the molecules are linked into chains by a single C-H...pi(arene) hydrogen bond. Molecules of 2-(4-methoxyphenyl)-5-methyl-7,8-dihydro-6H-cyclopenta[g]pyrazolo[1,5-a]pyrimidine, C17H17N3O, are linked by a single C-H...N hydrogen bond into chains, which are themselves linked into sheets by a pi-pi stacking interaction.
Molecules of 3-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(4-methoxyphenyl)propenone, C20H17ClN2O2, (I), are linked into C(10) chains and molecules of 3-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)propenone, C22H21ClN2O4, (II), are linked into C(14) chains, in each case by means of a single C-H...O hydrogen bond.
Molecules of 5-methyl-2-phenyl-6,7-dihydrobenzo[h]pyrazolo[1,5-a]quinazoline, C21H17N3, (I), are linked into chains by a combination of a C-H...pi(arene) hydrogen bond and a pi-pi stacking interaction; in the closely related 5-methyl-2-(4-methylphenyl)-6,7-dihydrobenzo[h]pyrazolo[1,5-a]quinazoline, C22H19N3, (II), there are no hydrogen bonds and the molecules are linked into centrosymmetric dimers by a pi-pi stacking interaction. 7-Methyl-10-phenyl-5,6-dihydrobenzo[h]pyrazolo[5,1-b]quinazoline, C21H17N3, (III), is isomeric with (I), and the molecules of (III) are linked into sheets by a combination of C-H...N and C-H...pi(arene) hydrogen bonds. 7-Methyl-10-(4-methylphenyl)-5,6-dihydrobenzo[h]pyrazolo[5,1-b]quinazoline, C22H19N3, (IV), is isomeric with (II), and molecules of (IV) are linked into centrosymmetric dimers by a C-H...pi(arene) hydrogen bond, augmented by pi-pi stacking interactions.
In the title compound, C22H19N3O2, the seven-membered ring adopts a boat conformation. The molecules are linked by a combination of two C-H...O hydrogen bonds and one C-H...pi(arene) hydrogen bond into a complex three-dimensional framework structure; each individual hydrogen bond generates a one-dimensional substructure, and pairwise combinations of two hydrogen bonds generate a further set of three one-dimensional substructures.
Molecules of the title compound, C10H10ClNOS2, are linked into C4 chains by an N-H...O hydrogen bond [H...O = 2.16 A, N...O = 3.013 (3) A and N-H...O = 176 degrees ], and the chains are linked into sheets by a centrosymmetric pi-pi stacking interaction.
Molecules of the title compound, C(16)H(12)BrNO(3), exhibit a polarized molecular-electronic structure. A combination of one N-H...O hydrogen bond and one C-H...O hydrogen bond links the molecules into sheets, and pairs of sheets are linked into bilayers by a single C-H...pi(arene) hydrogen bond.
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In both 3-tert-butyl-7,7-dimethyl-1-phenyl-5,6,7,8-tetrahydroimidazo[3,4-b]quinolin-5-one, C22H25N3O, (I), and 2,8,8-trimethyl-5-phenyl-6,7,8,9-tetrahydroimidazo[2,3-a]quinolin-6-one, C19H19N3O, (II), the heterobicyclic portions of the molecules are planar, with naphthalene-type delocalization in (II), while the carbocyclic ring in each compound adopts an envelope conformation. In both (I) and (II), the molecules are linked weakly into chains by a single C-H...N hydrogen bond.
The title compound, C19H18N4OS, crystallizes in space group P1 with Z' = 2. The two molecules in the selected asymmetric unit are nearly enantiomorphous. The molecules are linked by two N-H...N hydrogen bonds [H...N both 2.20 A, N...N = 3.064 (3) and 3.077 (3) A, and N-H...N = 165 and 172 degrees] into C(2)2(10) chains, and these chains are linked into sheets by two independent C-H...pi(arene) hydrogen bonds.
The title compound, C10H11NOS2, crystallizes with Z' = 2 in space group C2/c. The molecules are linked by two N-H...S hydrogen bonds [H...S = 2.60 and 2.62 A, N...S = 3.350 (2) and 3.490 (2) A, and N-H...S = 143 and 172 degrees] into two distinct types of R(2)2(8) dimer, viz. one generated by inversion and the other by a twofold rotation axis. A single C-H...pi(arene) hydrogen bond links the two types of dimer into chains.
4',4'-Dimethyl-2-methylsulfanyl-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidine-6-spiro-1'-cyclohexane-2',4,6'-trione, C(15)H(19)N(3)O(3)S, (I), has a markedly polarized molecular-electronic structure, and the molecules are linked into a three-dimensional framework by a combination of N-H.O, C-H.O and C-H.pi hydrogen bonds. 8-Hydroxymethyl-4',4'-dimethyl-2-methylsulfanyl-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidine-6-spiro-1'-cyclohexane-2',4,6'-trione, C(16)H(21)N(3)O(4)S, (II), where the hydroxymethyl substituent is disordered over two sets of sites, has a much less polarized structure than (I); the molecules are linked by a combination of O-H.O and N-H.O hydrogen bonds into chains containing alternating R(2)(2)(8) and R(2)(2)(16) rings, and these chains are linked into sheets by a combination of a pi-pi stacking interaction and a C-H.O hydrogen bond. 8-Ethoxymethyl-2-methoxy-4',4'-dimethyl-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidine-6-spiro-1'-cyclohexane-2',4,6'-trione, C(18)H(25)N(3)O(5), (III), has an unpolarized electronic structure, and a combination of N-H.O, C-H.O and C-H.pi hydrogen bonds links the molecules into sheets.