Information card for entry 2225722

Structure parameters

• Chemical name: 3-Chloro-<i>N</i>-(4-hydroxy-3-methoxybenzyl)-2,2-dimethylpropanamide
• Formula: C13 H18 Cl N O3
• Calculated formula: C13 H18 Cl N O3
• SMILES: ClCC(C(=O)NCc1cc(OC)c(O)cc1)(C)C
• Title of publication: 3-Chloro-<i>N</i>-(4-hydroxy-3-methoxybenzyl)-2,2-dimethylpropanamide
• Authors of publication: Huang, Yan-Lan; Wang, Wen-Long; Shan, Shang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o877
• a: 9.3074 ± 0.001 Å
• b: 11.5585 ± 0.0013 Å
• c: 13.0652 ± 0.0014 Å
• α: 90°
• β: 90.378 ± 0.004°
• γ: 90°
• Cell volume: 1405.5 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes