Information card for entry 2013788

Structure parameters

• Chemical name: 2-bromo-N-(2-hydroxy-1,1-dimethylethyl)benzamide
• Formula: C11 H14 Br N O2
• Calculated formula: C11 H14 Br N O2
• SMILES: Brc1cc(ccc1)C(=O)NC(CO)(C)C
• Title of publication: Displaced π‒π stacking and hydrogen bonds in 3-bromo-<i>N</i>-(2-hydroxy-1,1-dimethylethyl)benzamide
• Authors of publication: Wu, Yao-Wen; Wang, Ru-Ji; Jiang, Yu-Yang; Fu, Hua; Zhao, Yu-Fen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o178 - o179
• a: 7.2713 ± 0.001 Å
• b: 8.586 ± 0.0009 Å
• c: 9.8424 ± 0.0014 Å
• α: 77.123 ± 0.011°
• β: 77.785 ± 0.012°
• γ: 79.825 ± 0.01°
• Cell volume: 580.03 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes