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5-Butyl-amino-6-(4-fluoro-phen-yl)-7-oxo-1-p-tolyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidine-3-carbonitrile.

ABSTRACT: In the title compound, C(23)H(21)FN(6)O, the dihedral angle between the fluoro-phenyl and pyrimidinone rings is 75.9?(1)°, and the dihedral angle between the methyl-phenyl and pyrazole rings is 40.3?(1)°. In the crystal structure, weak C-H??(arene) and C-N??(arene) inter-actions and intermolecular C-H?N and N-H?O hydrogen-bonding inter-actions are present.

SUBMITTER: Hu JH

PROVIDER: S-EPMC2961236 | BioStudies | 2008-01-01

REPOSITORIES: biostudies

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2-(4-Chloro-anilino)-3-(2-hydroxy-ethyl)quinazolin-4(3H)-one.

Project description:In the title mol-ecule, C(16)H(14)ClN(3)O(2), the dihedral angle between the chloro-phenyl and pyrimidinone rings is 14.8?(1)°, while the dihedral angle between the fused benzene ring and the pyrimidinone ring is 3.8?(1)°. In the crystal structure, intra-molecular N-H?O hydrogen bonds, together with inter-molecular O-H?O hydrogen-bonding inter-actions, are present.

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Methyl 2-diphenyl-phosphor-yloxy-2-aza-bicyclo-[2.2.1]hept-5-ene-3-exo-carboxyl-ate.

Project description:In the title compound, C(20)H(20)NO(4)P, the dihedral angle between the phenyl rings is 68.52?(7)°. In the crystal structure, the mol-ecules are linked by a weak C-H??(arene) inter-action along [010] involving the phenyl CH group and the phenyl rings. There are no further significant inter-molecular inter-actions.

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5-(4-Chloro-phen-yl)-1-methyl-3-phenyl-3,6,8,9-tetra-hydro-pyrazolo-[3,4-b]thio-pyrano[4,3-d]pyridine.

Project description:The title compound, C(22)H(18)ClN(3)S, was synthesized by the reaction of 4-chloro-benzaldehyde, tetra-hydro-thio-pyran-4-one and 3-methyl-1-phenyl-1H-pyrazol-5-amine in acetic acid without a catalyst. The pyridine and pyrazole rings are almost coplanar, the dihedral angle between their mean planes being 2.50?(1)°. The thio-pyran ring exhibits an envelope conformation. The crystal packing is stabilized by inter-molecular C-H?Cl hydrogen bonds and by C-H?? and ?-? inter-actions [centroid-centroid distances of 3.825?(2)?Å between pyridine rings and 3.557?(2)?Å between pyrazole and pyridine rings.

1000-01-01 | S-EPMC3200927 | BioStudies

1,4-Dimethyl-2-phenyl-6,7-dihydro-1H-pyrazolo-[4,3-b]pyridine-3,5(2H,4H)-dione.

Project description:The mean plane of the pyrazolone ring [maximum deviation = 0.054?(1)?Å] of the title compound, C(14)H(15)N(3)O(2), is oriented at a dihedral angle of 36.05?(7)° with respect to the phenyl ring. The methyl group is slightly disposed [distance = 0.864?(2)?Å] out of the mean plane of the pyrazolone ring to which it is attached.

1000-01-01 | S-EPMC3201526 | BioStudies

3-(2-Amino-ethyl)-2-(4-fluoroanilino)-quinazolin-4(3H)-one.

Project description:In the title mol-ecule, C(16)H(15)FN(4)O, the dihedral angle between the fluoro-substituted benzene ring and the pyrimidinone ring is 52.34?(7)°, while the dihedral angle between the fused benzene ring and the pyrimidinone ring is 3.30?(6)°. An intra-molecular N-H?N hydrogen bond may, in part, influence the conformation of the mol-ecule. In the crystal structure, inter-molecular N-H?N hydrogen bonds and weak C-H??(arene) inter-actions link pairs of mol-ecules into centrosymmetric dimers.

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Benzyl 5-phenyl-pyrazolo-[5,1-a]isoquino-line-1-carboxyl-ate.

Project description:In the title compound, C(25)H(18)N(2)O(2), the pyrazolo-[5,1-a]iso-quin-oline ring system is approximately planar [maximum deviation = 0.027?(2)?Å] and is oriented at dihedral angles of 57.22?(6) and 71.36?(7)° with respect to the two phenyl rings. The phenyl rings are twisted to each other by a dihedral angle of 66.33?(8)°. A weak intra-molecular C-H?O hydrogen bond occurs. In the crystal, weak C-H?? inter-actions are present.

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5-Meth-oxy-1-(3,4,5-trimethoxy-phen-yl)-1H-indole.

Project description:The title compound, C(18)H(19)NO(4), was prepared as an indole derivative with possible anti-mitotic properties. The planes of the indole and trimethoxy-phenyl rings make a dihedral angle of 45.35?(5)° with one another. In the crystal, mol-ecules related by a twofold screw axis exhibit arene C-H?arene-? inter-actions which are 3.035?(1)?Å in length.

1000-01-01 | S-EPMC3007039 | BioStudies

2-Anilino-3-(2-hy-droxy-phen-yl)quinazolin-4(3H)-one methanol monosolvate.

Project description:In the title compound, C(20)H(15)N(3)O(2)·CH(3)OH, the quinazolin-one ring system is approximately planar, the dihedral angle between the pyrimidinone ring and the adjacent benzene ring being 1.73?(6)°. The pyrimidinone ring makes dihedral angles of 77.58?(6) and 29.62?(6)°, respectively, with the hy-droxy-phenyl and phenyl rings. In the crystal, the components are connected by O-H?O and C-H?O hydrogen bonds, forming a zigzag chain along the b axis.

2010-01-01 | S-EPMC3008070 | BioStudies

The crystal structure of 1,5-dibenzyl-1H-pyrazolo-[3,4-d]pyrimidine-4(5H)-thione.

Project description:In the title compound, C19H16N4S, the pyrazolo-[3,4-d]pyrimidine ring is close to being planar, with the greatest deviation from the mean plane being 0.023?(2)?Å for the C atom bearing the thione S atom. The two phenyl rings are nearly perpendicular to the fused ring system [dihedral angles = 71.4?(2) and 78.1?(2)°], but are oriented in opposite directions; the dihedral angle between the phenyl rings is 32.22?(16)°. In the crystal, linear supra-molecular chains along [101] are sustained by C-H?S inter-actions.

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6,7-Dichloro-3-(2,4-dichloro-benz-yl)-quinoxalin-2(1H)-one.

Project description:In the title compound, C(15)H(8)Cl(4)N(2)O, the quinoxaline ring system is almost planar, with a dihedral angle between the benzene and pyrazine rings of 3.1?(2)°. The 2,4-dichloro-phenyl ring is approximately perpendicular to the pyrazine ring, with a dihedral angle of 86.47?(13)° between them. The crystal packing features inter-molecular N-H?O hydrogen bonds and ?-? stacking inter-actions, with centroid-centroid distances in the range 3.699?(3)-4.054?(3)?Å.

1000-01-01 | S-EPMC3414936 | BioStudies

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