Information card for entry 2206880

Structure parameters

• Common name: Epivernadol diacetate
• Chemical name: (4aR,5R,6S,7S,8aS)-methyl 8a-ethenyloctahydro-5-acetoxy-7-{[2-(acetoxymethyl)-1-oxo-2-propenyl]oxy}- α,4-bis(methylene)-3-oxo-1H-2-benzopyran-6-acetate
• Formula: C24 H28 O10
• Calculated formula: C24 H28 O10
• SMILES: O1C(=O)C(=C)[C@@H]2[C@@](C[C@@H](OC(=O)C(=C)COC(=O)C)[C@@H]([C@H]2OC(=O)C)C(=C)C(=O)OC)(C1)C=C
• Title of publication: Epivernadol diacetate
• Authors of publication: Koul, Jawahir L.; Koul, Surrinder; Taneja, Subbash C.; Schürmann, Markus; Preut, Hans; Spiteller, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3349 - o3350
• a: 8.0887 ± 0.0002 Å
• b: 12.875 ± 0.0004 Å
• c: 23.8205 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2480.71 ± 0.13 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 1 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: 0.105
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes