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6-Methyl-2-phenyl-4,5-dihydro-pyridazin-3(2H)-one.

ABSTRACT: In the title mol-ecule, C(11)H(12)N(2)O, the pyridazine ring has a skew-boat conformation. The dihedral angle between the phenyl ring [r.m.s deviation = 0.0039 (15) Å] and the best mean-plane of the pyridazine ring [r.m.s deviations = 0.2629 (15) Å] is 53.27 (10)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds and C-H⋯π inter-actions involving the methyl group and the phenyl ring of a symmetry-related mol-ecule.

SUBMITTER: Sekkak H

PROVIDER: S-EPMC3151939 | biostudies-literature |

REPOSITORIES: biostudies-literature

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4,5-Dichloro-2-methyl-pyridazin-3(2H)-one.

Project description:The asymmetric unit of the title compound, C(5)H(4)Cl(2)N(2)O, contains one half-mol-ecule: all the non-H atoms lie on a crystallographic mirror plane. In the crystal structure, mol-ecules are linked into chains along the c axis by weak inter-molecular C-H⋯O hydrogen bonds.

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Diclomezine: 6-(3,5-dichloro-4-methyl-phen-yl)pyridazin-3(2H)-one.

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1-(4-Methyl-phenyl-sulfon-yl)-5-phenyl-4,5-dihydro-1H-pyrazole.

Project description:The title compound, C(16)H(16)N(2)O(2)S, was synthesized by the reaction of 5-phenyl-4,5-dihydro-1H-pyrazole and 4-methyl-benzene-1-sulfonyl chloride. The five-membered pyrazoline ring is nearly planar, with a miximum deviation of 0.078?(2)?Å.

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Project description:In the mol-ecule of the title compound, C(21)H(19)NO, the terminal saturated six-membered ring of the dihydro-acridine unit adopts an envelope conformation, while the other two fused rings are nearly coplanar, with a dihedral angle of 2.61 (3)°. The coplanar ring system is oriented with respect to the phenyl ring at a dihedral angle of 74.58 (3)°. In the crystal structure, there is a C-H⋯π contact between the central ring of the dihydro-acridine system and the phenyl ring and a π-π contact between the two central rings [centroid-centroid distance = 3.809 (1) Å].

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1,5-Dimethyl-4-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene)(thio-phen-2-yl)meth-yl]amino}-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:In the title compound, C(26)H(23)N(5)O(2)S, an intra-molecular N-H⋯O inter-action generates an S(6) ring. The essentially planar S(6) and pyrazole rings [maximum deviations = -0.0270 (14) and 0.0195 (15) Å, respectively] are nearly coplanar, making a dihedral angle of 3.94 (6)°. The S(6) ring makes dihedral angles of 23.79 (6), 78.53 (6) and 67.91 (6)° with the pyrazolone ring, the pyrazole ring and the benzene ring of anti-pyrine, respectively. The structure exhibits a thienyl-ring flip disorder with occupancy factors in the ratio 0.82:0.18.

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3-[5-(2,4-Dichloro-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-4-hy-droxy-2H-chromen-2-one.

Project description:In the title compound, C(24)H(16)Cl(2)N(2)O(3), the chromene ring system is almost planar, with a maximum deviation of 0.042 (1) Å. It makes dihedral angles of 3.72 (6), 73.37 (5) and 12.00 (5)° with the dihydro-pyrazole, benzene and phenyl rings, respectively. An intra-molecular O-H⋯N hydrogen bond forms an S(6) ring motif. In the crystal, mol-ecules are linked via C-H⋯O inter-actions, forming an infinite chain along the a axis. The crystal packing is further stabilized by a π-π stacking inter-action [centroid-centroid distance = 3.5471 (7) Å] and a Cl⋯Cl short contact [Cl⋯Cl = 3.214 (1) Å].

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4-Methyl-5-phenyl-1H-pyrazol-3(2H)-one.

Project description:The asymmetric unit of the title compound, C(10)H(10)N(2)O, contains two crystallographically independent mol-ecules with similar geometries, which exist in the keto form. The C=O bond lengths are 1.2878?(12)?Å in mol-ecule A and 1.2890?(12)?Å in mol-ecule B, indicating that the compound undergoes enol-to-keto tautomerism during the crystallization process. In mol-ecule A, the pyrazole ring is approximately planar [maximum deviation = 0.007?(1)?Å] and forms a dihedral angle of 36.67?(6)° with the attached phenyl ring. In mol-ecule B, the dihedral angle formed between the pyrazole ring [maximum deviation = 0.017?(1)?Å] and the phenyl ring is 41.19?(6)°. In the crystal, inter-molecular N-H?O hydrogen bonds link neighbouring mol-ecules into dimers generating R(2) (2)(8) ring motifs. These dimers are linked into ribbons along [101] via inter-molecular N-H?O hydrogen bonds, forming R(4) (2)(10) ring motifs.

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Project description:In the title compound, C(14)H(8)Br(2)F(3)NO, the mol-ecule is disordered across an approximate non-crystallographic mirror plane, which is in the plane of the fused ring system [The tetrahedral C atom bearing the trifluormethyl substituent is disordered with site occupancy factors of 0.80?(2) and 0.20?(2)]. In the crystal, a one-dimensional stacking of mol-ecules involves inter-actions between the pyridine ring and symmetry-related Br and O atoms of adjacent mol-ecules. The stacking distance between the mean planes of adjacent mol-ecules is 3.395?(4)?Å.

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Crystal structures and Hirshfeld surface analyses of 4-benzyl-6-phenyl-4,5-di-hydro-pyridazin-3(2H)-one and methyl 2-[5-(2,6-di-chloro-benz-yl)-6-oxo-3-phenyl-1,4,5,6-tetra-hydropyridazin-1-yl]acetate.

Project description:The asymmetric units of the title compounds both contain one nonplanar mol-ecule. In 4-benzyl-6-phenyl-4,5-di-hydro-pyridazin-3(2H)-one, C17H14N2O, (I), the phenyl and pyridazine rings are twisted with respect to each other, making a dihedral angle of 46.69 (9)°; the phenyl ring of the benzyl group is nearly perpendicular to the plane of the pyridazine ring, the dihedral angle being 78.31 (10)°. In methyl 2-[5-(2,6-di-chloro-benz-yl)-6-oxo-3-phenyl-1,4,5,6-tetra-hydropyridazin-1-yl]acetate, C20H16Cl2N2O3, (II), the phenyl and pyridazine rings are twisted with respect to each other, making a dihedral angle of 21.76 (18)°, whereas the phenyl ring of the di-chloro-benzyl group is inclined to the pyridazine ring by 79.61 (19)°. In the crystal structure of (I), pairs of N-H⋯O hydrogen bonds link the mol-ecules into inversion dimers with an R 2 2(8) ring motif. In the crystal structure of (II), C-H⋯O hydrogen bonds generate dimers with R 1 2(7), R 2 2(16) and R 2 2(18) ring motifs. The Hirshfeld surface analyses of compound (I) suggests that the most significant contributions to the crystal packing are by H⋯H (48.2%), C⋯H/H⋯C (29.9%) and O⋯H/H⋯O (8.9%) contacts. For compound (II), H⋯H (34.4%), C⋯H/H⋯C (21.3%) and O⋯H/H⋯O (16.5%) inter-actions are the most important contributions.

| S-EPMC6829710 | biostudies-literature

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