Information card for entry 2241353

Structure parameters

• Chemical name: 1-Bromo-4-methanesulfonyl-2,3-dimethylbenzene
• Formula: C9 H11 Br O2 S
• Calculated formula: C9 H11 Br O2 S
• SMILES: Brc1c(c(c(S(=O)(=O)C)cc1)C)C
• Title of publication: Crystal structure of 1-bromo-4-methanesulfonyl-2,3-dimethylbenzene
• Authors of publication: Dai, Shangwei; Wang, Yifeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o973
• a: 8.808 ± 0.008 Å
• b: 5.247 ± 0.005 Å
• c: 22.66 ± 0.02 Å
• α: 90°
• β: 100.956 ± 0.015°
• γ: 90°
• Cell volume: 1028.2 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes