Information card for entry 2224811

Structure parameters

• Chemical name: 3,5-Dichloro-<i>N</i>-(2-methylbut-3-yn-2-yl)benzamide
• Formula: C12 H11 Cl2 N O
• Calculated formula: C12 H11 Cl2 N O
• SMILES: Clc1cc(cc(Cl)c1)C(=O)NC(C#C)(C)C
• Title of publication: 3,5-Dichloro-<i>N</i>-(2-methylbut-3-yn-2-yl)benzamide
• Authors of publication: Ru, Zong-Ling; Wang, Guo-Xi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o8
• a: 12.227 ± 0.002 Å
• b: 10.898 ± 0.002 Å
• c: 10.17 ± 0.002 Å
• α: 90°
• β: 111.08 ± 0.03°
• γ: 90°
• Cell volume: 1264.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes