organic compounds
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In the title compound, C11H15N3O2S·C2H3N, the dihedral angle between the benzene ring and the mean plane of the hydrazinecarbothioamide group is 75.1 (2)°. In the crystal, the main molecule is linked to the solvent molecule by a weak N—HN hydrogen bond while O—HS hydrogen bonds link the molecules into columns along [100].
metal-organic compounds
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In the title compound, [Pd(C11H13N3O2S)(C18H15P)]·C2H5OH, the PdII atom is tetracoordinated in a slightly distorted square-planar environment by three donor atoms (NOS) from a thiosemicarbazonate ligand, forming five- and six-membered chelate rings, and a P atom from a neutral triphenylphosphane group. The five-membered ring adopts a distorted envelope conformation with PdII as the flap atom, while the six-membered ring forms a slightly twisted screw-boat conformation. A slightly distorted screw-boat form of a methoxyphenyl group is fused to the six-membered ring. Weak C—HO interactions form dimers in the asymmetric unit and along [001] which help to stabilize the crystal packing.
organic compounds
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In the title compound, C11H15N3O2S, the dihedral angle between the mean planes of the benzene ring and hydrazinecarbothioamide group is 9.2 (1)°. An intramolecular O—HN hydrogen bond is observed, serving to maintain an approximately planar conformation for the molecule. In the crystal, inversion dimers linked by C—HO interactions occur. Further C—HO contacts link dimers into (010) chains.
organic compounds
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In the title compound, C25H32N4O4, both piperazine rings adopt a chair conformation. One of dioxolane ring systems is essentially planar [dihedral angle = 0.9 (2)°] while the other adopts a slightly disordered envelope conformation, the mean plane of the dioxolane ring being twisted by 3.6 (2)° from that of the benzene ring. The dihedral angle between the benzene rings is 69.9 (5)°. No classical hydrogen bonds were observed.
organic compounds
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In the title compound, C15H13F3O2S, the dihedral angle between the benzene rings is 79.5 (1)°. The ester group is twisted by 7.6 (1)° from the mean plane of the adjacent benzene ring. Disorder was modeled over two sites for one F atom of the trifluoromethyl group with an occupancy ratio of 0.54 (6):0.46 (6). In the crystal, molecules are linked via weak C—HO hydrogen bonds, forming two-dimensional networks lying parallel to (101). The networks are linked via C—Hπ interactions, leading to the formation of a three-dimensional supramolecular structure.
organic compounds
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In the title compound, C12H16N2O2, the piperazine ring has a chair conformation. The dihedral angle between the mean planes of the benzene ring and the acetyl group is 48.7 (1)°. In the crystal, molecules are linked via O—HO hydrogen bonds, forming chains propagating along [010].
organic compounds
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In the title compound, C12H16N4O2, the piperazine ring is in a slightly distorted chair conformation. In the molecule, the mean plane of the nitro group is twisted by 8.0 (3)° from that of the benzene ring. Also, the mean plane of the 2-nitrobenzyl ring is twisted slightly from that of the piperazine ring, with an N—N=C—C torsion angle of −176.24 (11)°. In the crystal, pairs of weak C—HO interactions link the molecules into dimers approximately along [010].
organic compounds
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In the title compound, C14H9F3O2S, the dihedral angle between the mean planes of the benzene rings is 88.7 (2)°. The carboxylic acid group is twisted by 13.6 (7)° from the mean plane of its attached aromatic ring. One of the F atoms of the trifluoromethyl group is disordered over two sites in a 0.61 (7):0.39 (7) ratio. In the crystal, inversion dimers linked by pairs of O—HO hydrogen bonds generate R22(8) loops. Weak C—HF interactions are also observed.
organic compounds
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In the title compound, C14H18N4, the piperazine ring is in a slightly distorted chair conformation. The indole ring system is twisted from the piperazine ring, making a dihedral angle of 7.27 (11)°. In the crystal, N—HN hydrogen bonds link molecules into chains along [10-1].
organic compounds
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The title compound, C15H12N4O4·2H2O, crystallizes with two independent water molecules in the asymmetric unit. The dihedral angles between the mean planes of the benzene and pyrimidine rings and that of the pyrimidin-4-one ring are 85.1 (9) and 82.1 (1)°, respectively. The mean plane of the pyrimidine ring is twisted by 12.8 (8)° from that of the pyrimidin-4-one ring. The dihedral angles between the benzene ring and the mean planes of the pyrimidine and pyrimidin-4-one rings are 85.1 (9) and 82.1 (1)°, respectively.In the crystal, N–HO, O—HN and O—HO hydrogen bonds involving both water molecules are present; these link the molecules into a two-dimensional network parallel to (010). In addition, weak C—Hπ and π–π [centroid–centroid distance = 3.6183 (8) Å] interactions occur.
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].