Information card for entry 2223335

Structure parameters

• Chemical name: 2-(3-Bromo-4-ethylphenyl)-2-methylpropanoic acid
• Formula: C12 H15 Br O2
• Calculated formula: C12 H15 Br O2
• SMILES: Brc1c(CC)ccc(c1)C(C)(C)C(=O)O
• Title of publication: 2-(3-Bromo-4-ethylphenyl)-2-methylpropanoic acid
• Authors of publication: Sun, Rong; Yang, Xiao-Yan; Yao, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2481
• a: 9.737 ± 0.0019 Å
• b: 7.293 ± 0.0015 Å
• c: 17.433 ± 0.004 Å
• α: 90°
• β: 90.98 ± 0.03°
• γ: 90°
• Cell volume: 1237.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.135
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes