Information card for entry 2204914

Structure parameters

• Chemical name: Methyl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate
• Formula: C18 H18 O7
• Calculated formula: C18 H18 O7
• SMILES: c1(cc(cc(c1C(=O)c1c(cc(cc1O)C)OC)OC)O)C(=O)OC
• Title of publication: Methyl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate
• Authors of publication: Shu, Ren-Geng; Zhu, Hai-Liang; Tan, Ren-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o189 - o191
• a: 8.5896 ± 0.0014 Å
• b: 9.3966 ± 0.0015 Å
• c: 10.9312 ± 0.0018 Å
• α: 96.489 ± 0.002°
• β: 99.109 ± 0.002°
• γ: 103.805 ± 0.002°
• Cell volume: 835.5 ± 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: 0.0768
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes