Information card for entry 2212146

Structure parameters

• Chemical name: Methyl 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-5-hydroxy-3-methoxybenzoate
• Formula: C17 H16 O8
• Calculated formula: C17 H16 O8
• SMILES: c1(c(cc(cc1O)C)Oc1c(cc(O)cc1OC)C(=O)OC)C(=O)O
• Title of publication: Methyl 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-5-hydroxy-3-methoxybenzoate
• Authors of publication: Fang, Mei-Juan; Fang, Hua; Wei, Zan-Bin; Pei, Dan-Qing; Zhao, Yu-Fen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o894 - o895
• a: 4.9176 ± 0.0015 Å
• b: 18.048 ± 0.005 Å
• c: 17.532 ± 0.005 Å
• α: 90°
• β: 93.004 ± 0.006°
• γ: 90°
• Cell volume: 1553.9 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• 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: 0.0752
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes