Information card for entry 2011658

Structure parameters

• Chemical name: 2-(4-Acetyl-3,5-dihydroxy-2-methylphenoxy)-4,6-dimethoxy-3-methylbenzoic acid
• Formula: C19 H20 O8
• Calculated formula: C19 H20 O8
• SMILES: O(c1cc(O)c(c(O)c1C)C(=O)C)c1c(c(OC)cc(OC)c1C(=O)O)C
• Title of publication: 2-(4-Acetyl-3,5-dihydroxy-2-methylphenoxy)-4,6-dimethoxy-3-methylbenzoic acid
• Authors of publication: Chantrapromma, Suchada; Fun, Hoong-Kun; Razak, Ibrahim Abdul; Saewon, Nisakorn; Karalai, Chatchanok; Chantrapromma, Kan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: e598 - e599
• a: 6.0228 ± 0.0003 Å
• b: 24.792 ± 0.001 Å
• c: 12.189 ± 0.001 Å
• α: 90°
• β: 100.928 ± 0.001°
• γ: 90°
• Cell volume: 1787.02 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes