Information card for entry 2234899

Structure parameters

• Chemical name: 2-Bromo-2-methyl-1-[4-(methylsulfanyl)phenyl]propan-1-one
• Formula: C11 H13 Br O S
• Calculated formula: C11 H13 Br O S
• SMILES: BrC(C(=O)c1ccc(SC)cc1)(C)C
• Title of publication: 2-Bromo-2-methyl-1-[4-(methylsulfanyl)phenyl]propan-1-one
• Authors of publication: Liu, Fei; Ren, Shi-Ying; Yang, Wei-Ji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1759
• a: 11.061 ± 0.003 Å
• b: 7.12 ± 0.002 Å
• c: 14.721 ± 0.004 Å
• α: 90°
• β: 97.638 ± 0.003°
• γ: 90°
• Cell volume: 1149.1 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes