organic compounds
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The title compound, C19H19N3O2, crystallizes with two independent molecules (A and B) in the asymmetric unit. In molecule A, the pyrazole ring adopts a slightly disordered half-chair conformation while in B it is planar [r.m.s. deviation = 0.0386 (15) Å]. The dihedral angle between the mean planes of the two phenyl rings is 56.2 (8) in A and 38.2 (3)° in B. The N-phenyl substituent on the pyrazole ring is twisted by 46.5 (2) in A and 58.6 (4)° in B while the extended phenyl ring is twisted by 82.2 (8) in A and 87.5 (9)° in B. The mean plane of the amide group forms an angle of 74.8 (3) in A and 67.7 (1)° in B with respect to the phenyl ring. In addition, the amide group is rotated by 51.4 (1) in A and 53.6 (2)° in B from the the mean plane of the pyrazole ring. In the crystal, the two molecules are linked via N—HO hydrogen bonds, supported by weak C—HO interactions, forming dimers enclosing an R22(10) ring motif. The dimers are linked via C—HO interactions, forming a three-dimensional structure.
organic compounds
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The hydrated title compound [systematic name: N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-{1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-ylcarbonyl)amino]ethyl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide monohydrate], C20H21FN6O5·H2O, is recognised as the first HIV integrase inhibitor. In the molecule, the dihedral angles between the mean planes of the pyrimidine ring and the phenyl and oxadiazole rings are 72.0 (1) and 61.8 (3)°, respectively. The mean plane of the oxadiazole ring is twisted by 15.6 (3)° from that of the benzene ring, while the mean plane of amide group bound to the oxadiaole ring is twisted by 18.8 (3)° from its mean plane. Intramolecular O—HO and C—HN hydrogen bonds are observed in the molecule. The crystal packing features O—HO hydrogen bonds, which include bifurcated O—H(O,O) hydrogen bonds from one H atom of the water molecule. In addition, N—HO hydrogen bonds are observed involving the two amide groups. These interactions link the molecules into chains along [010].
organic compounds
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The title compound, C12H12FNO3, crystallizes with two independent molecules (A and B) in the asymmetric unit. The dihedral angle between the mean planes of the 3-fluoro-4-methylphenyl ring and the oxoamine group is 25.7 (7)° in molecule A and 71.3 (7)° in molecule B, while the mean plane of the 2-methylidene-4-oxobutanoic acid group is twisted by 76.2 (1)° from that of the oxoamine group in molecule A and by 76.2 (4)° in molecule B. In the crystal, N—HO and O—HO hydrogen bonds [the latter forming an R22(8) graph-set motif] link the molecules into a two-dimensional network parallel to the ac plane.
organic compounds
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The asymmetric unit of the title compound, C21H18ClFO3, contains two independent molecules. In one molecule (A), the 4-chlorophenyl, oxocyclohex-3-ene, carboxylate, and ethyl groups were refined as disordered over two sets of sites with a 0.684 (5):0.316 (5) ratio. The cyclohexene ring in the disordered molecule is in a slightly distorted envelope conformation for the major component (with the C atom bound to the carboxylate group being the flap atom) and in a screw-boat conformation for the minor component. In the ordered molecule (B), the cyclohexene ring is in a half-chair conformation. The dihedral angles between the mean planes of the fluoro- and chloro-substituted benzene rings are 89.9 (7) (only the major component is considered for A) and 76.4 (7)° (B). In the crystal, inversion dimers are observed along with weak C—HO hydrogen bonds, which form chains along [100].