Information card for entry 2012293

Structure parameters

• Chemical name: 2-(3,4-Dimethoxyphenoxy)benzoic acid
• Formula: C15 H14 O5
• Calculated formula: C15 H14 O5
• SMILES: O(c1c(cccc1)C(=O)O)c1cc(OC)c(OC)cc1
• Title of publication: Naturally occurring 1,2,8-trimethoxyxanthone and biphenyl ether intermediates leading to 1,2-dimethoxyxanthone
• Authors of publication: Gales, Luis; Sousa, Maria Emilia de; Pinto, Madalena M. M.; Kijjoa, Anake; Damas, Ana M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1319 - 1323
• a: 7.92 ± 0.004 Å
• b: 8.55 ± 0.005 Å
• c: 11.36 ± 0.007 Å
• α: 76.02 ± 0.07°
• β: 82.46 ± 0.07°
• γ: 64.2 ± 0.06°
• Cell volume: 671.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes