Information card for entry 2205241

Structure parameters

• Common name: Purpuriol
• Chemical name: [6-(benzoyloxy)-1,4,5-trihydroxycyclohex-2-en-1-yl]methyl benzoate
• Formula: C21 H20 O7
• Calculated formula: C21 H20 O7
• SMILES: O[C@]1([C@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](O)C=C1)COC(=O)c1ccccc1
• Title of publication: [6-(Benzoyloxy)-1,4,5-trihydroxycyclohex-2-en-1-yl]methyl benzoate
• Authors of publication: Supattra Angchuan; Suchada Chantrapromma; Hoong-Kun Fun; Chatchanok Karalai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o699 - o701
• a: 5.9532 ± 0.0008 Å
• b: 8.1287 ± 0.0001 Å
• c: 38.848 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1879.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes