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2-[2-(2,6-Di-chloro-benz-yloxy)-2-phenyl-eth-yl]-2H-indazole.

ABSTRACT: In the title compound, C22H18Cl2N2O, the indazole ring system is approximately planar [maximum deviation = 0.031?(2)?Å], its mean plane is oriented at 3.17?(4) and 19.34?(4)° with respect to the phenyl and benzene rings. In the crystal, weak C-H?? inter-actions link the mol-ecules into supra-molecular chains running along the b-axis direction.

SUBMITTER: Ozel Guven O

PROVIDER: S-EPMC3998539 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature

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2-[2-(2,6-Di-chloro-benz-yloxy)-2-phenyl-eth-yl]-2H-indazole.

Ozel Güven Ozden O Türk Gökhan G Adler Philip D F PD Coles Simon J SJ Hökelek Tuncer T

Acta crystallographica. Section E, Structure reports online 20140308 Pt 4

In the title compound, C22H18Cl2N2O, the indazole ring system is approximately planar [maximum deviation = 0.031 (2) Å], its mean plane is oriented at 3.17 (4) and 19.34 (4)° with respect to the phenyl and benzene rings. In the crystal, weak C-H⋯π inter-actions link the mol-ecules into supra-molecular chains running along the b-axis direction. ...[more]

PMID: 24826125

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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.

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