Information card for entry 2241598

Structure parameters

• Chemical name: 4-Bromo-3-(methoxymethoxy)benzoic acid
• Formula: C9 H9 Br O4
• Calculated formula: C9 H9 Br O4
• SMILES: Brc1c(OCOC)cc(C(=O)O)cc1
• Title of publication: Comparison of the crystal structures of methyl 4-bromo-2-(methoxymethoxy)benzoate and 4-bromo-3-(methoxymethoxy)benzoic acid
• Authors of publication: Suchetan, P. A.; Suneetha, V.; Naveen, S.; Lokanath, N. K.; Krishna Murthy, P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 477 - 481
• a: 7.7211 ± 0.0003 Å
• b: 9.6881 ± 0.0004 Å
• c: 14.2627 ± 0.0006 Å
• α: 73.635 ± 0.001°
• β: 77.664 ± 0.001°
• γ: 69.577 ± 0.001°
• Cell volume: 951.4 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No