Information card for entry 2243444

Structure parameters

• Chemical name: 5-[(Benzoyloxy)methyl]-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl benzoate
• Formula: C21 H18 O7
• Calculated formula: C21 H18 O7
• SMILES: O(C(=O)c1ccccc1)[C@H]1[C@H](O)[C@](O)(C(=O)C=C1)COC(=O)c1ccccc1
• Title of publication: Crystal structure of 5-[(benzoyloxy)methyl]-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl benzoate
• Authors of publication: Leepasert, Theerachart; Saparpakorn, Patchreenart; Chainok, Kittipong; Duangthongyou, Tanwawan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 1096 - 1100
• a: 7.4958 ± 0.0011 Å
• b: 12.422 ± 0.002 Å
• c: 20.325 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1892.5 ± 0.6 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0383
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes