Information card for entry 2226640

Structure parameters

• Chemical name: 2-(3-Bromo-4-methoxyphenyl)acetic acid
• Formula: C9 H9 Br O3
• Calculated formula: C9 H9 Br O3
• SMILES: Brc1c(OC)ccc(c1)CC(=O)O
• Title of publication: 2-(3-Bromo-4-methoxyphenyl)acetic acid
• Authors of publication: Guzei, Ilia A.; Gunderson, Alan R.; Hill, Nicholas J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1555 - o1556
• a: 12.5022 ± 0.0004 Å
• b: 8.269 ± 0.0002 Å
• c: 9.0199 ± 0.0003 Å
• α: 90°
• β: 93.573 ± 0.001°
• γ: 90°
• Cell volume: 930.67 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0265
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes