Information card for entry 2221719

Structure parameters

• Chemical name: 2-bromo-1-mesitylethanone
• Formula: C11 H13 Br O
• Calculated formula: C11 H13 Br O
• SMILES: BrCC(=O)c1c(cc(cc1C)C)C
• Title of publication: 2-Bromo-1-mesitylethanone
• Authors of publication: Chen, Lei; Xu, Qing-Bing; Song, Guang-Liang; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1083
• a: 15.379 ± 0.003 Å
• b: 8.282 ± 0.0017 Å
• c: 17.374 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2212.9 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1981
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes