Information card for entry 4101498

Structure parameters

• Formula: C9 H9 Cl N O2
• Calculated formula: C9 H10 Cl N O2
• SMILES: Clc1c(NC(=O)C)cc(OC)cc1
• Title of publication: Highly selective C-H functionalization/halogenation of acetanilide.
• Authors of publication: Wan, Xiaobing; Ma, Zhongxun; Li, Bijie; Zhang, Keya; Cao, Shaokui; Zhang, Shiwei; Shi, Zhangjie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 23
• Pages of publication: 7416 - 7417
• a: 9.3602 ± 0.0019 Å
• b: 12.29 ± 0.003 Å
• c: 8.59 ± 0.0017 Å
• α: 90°
• β: 105.34 ± 0.03°
• γ: 90°
• Cell volume: 953 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No