Information card for entry 2220327

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-2,1-benzisoxazole-5-carbonyl chloride
• Formula: C14 H7 Cl2 N O2
• Calculated formula: C14 H7 Cl2 N O2
• SMILES: ClC(=O)c1ccc2noc(c2c1)c1ccc(Cl)cc1
• Title of publication: 3-(4-Chlorophenyl)-2,1-benzisoxazole-5-carbonyl chloride
• Authors of publication: Teslenko, Yuriy; Matiychuk, Vasyl; Obushak, Mykola; Kinzhybalo, Vasyl; Ślepokura, Katarzyna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2420
• a: 30.337 ± 0.006 Å
• b: 3.828 ± 0.001 Å
• c: 21 ± 0.004 Å
• α: 90°
• β: 100.67 ± 0.03°
• γ: 90°
• Cell volume: 2396.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes