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3-(4-Chloro-phen-yl)-2,1-benzisoxazole-5-carbonyl chloride.

ABSTRACT: The molecule of the title compound, C(14)H(7)Cl(2)NO(2), is not planar; the dihedral angle between the mean planes of the chloro-phenyl and benzisoxazole rings is 20.32?(7)°. The carbonyl chloride group is twisted with respect to the benzisoxazole ring by 2.5?(1)°. The mol-ecular conformation is stabilized by an intra-molecular C-H?Cl hydrogen bond. In the crystal packing, adjacent mol-ecules are linked into dimers by inter-molecular C-H?O hydrogen bonds. The dimers are further stacked into columns along the unique axis direction by ?-? stacking inter-actions, with a centroid?centroid distance of 3.828?(5)?Å. Other weak inter-molecular C-H?O and C-H?Cl inter-actions are also present.

SUBMITTER: Teslenko Y

PROVIDER: S-EPMC2959907 | biostudies-other | 2008

REPOSITORIES: biostudies-other

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3-(4-Chloro-phen-yl)-2,1-benzisoxazole-5-carbonyl chloride.

Teslenko Yuriy Y Matiychuk Vasyl V Obushak Mykola M Kinzhybalo Vasyl V Slepokura Katarzyna K

Acta crystallographica. Section E, Structure reports online 20081122 Pt 12

The molecule of the title compound, C(14)H(7)Cl(2)NO(2), is not planar; the dihedral angle between the mean planes of the chloro-phenyl and benzisoxazole rings is 20.32 (7)°. The carbonyl chloride group is twisted with respect to the benzisoxazole ring by 2.5 (1)°. The mol-ecular conformation is stabilized by an intra-molecular C-H⋯Cl hydrogen bond. In the crystal packing, adjacent mol-ecules are linked into dimers by inter-molecular C-H⋯O hydrogen bonds. The dimers are further stacked into colu ...[more]

PMID: 21581388

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