Information card for entry 2227974

Structure parameters

• Chemical name: 2-(5-Bromo-2-methylphenyl)propan-2-ol
• Formula: C10 H13 Br O
• Calculated formula: C10 H13 Br O
• SMILES: Brc1ccc(c(c1)C(O)(C)C)C
• Title of publication: 2-(5-Bromo-2-methylphenyl)propan-2-ol
• Authors of publication: Zeng, Hui; Liu, Xin-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2956
• a: 12.074 ± 0.002 Å
• b: 12.115 ± 0.002 Å
• c: 15.242 ± 0.003 Å
• α: 109.51 ± 0.03°
• β: 103.52 ± 0.03°
• γ: 90.7 ± 0.03°
• Cell volume: 2033.4 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes