Information card for entry 2234887

Structure parameters

• Chemical name: 3-Ethoxycarbonyl-2-hydroxy-6-methoxy-4-methylbenzoic acid
• Formula: C12 H14 O6
• Calculated formula: C12 H14 O6
• SMILES: CCOC(=O)c1c(C)cc(c(c1O)C(=O)O)OC
• Title of publication: 3-Ethoxycarbonyl-2-hydroxy-6-methoxy-4-methylbenzoic acid
• Authors of publication: Deng, Yun-Xia; Guo, Tao; Xie, Hui; Pan, Sheng-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1420
• a: 6.846 ± 0.0014 Å
• b: 8.0065 ± 0.0016 Å
• c: 11.469 ± 0.002 Å
• α: 97.059 ± 0.004°
• β: 95.987 ± 0.004°
• γ: 98.072 ± 0.004°
• Cell volume: 613 ± 0.2 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: 0.0845
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes