Information card for entry 1505228

Structure parameters

• Common name: withametelin I
• Formula: C28 H40 O8
• Calculated formula: C28 H40 O8
• SMILES: O=C1C=CC[C@]23O[C@@H]3C[C@@H]3[C@@H]([C@@]12C)C[C@@H](O)[C@]1([C@H]3CC[C@@H]1[C@@H]1CO[C@@]2(C[C@H]1OC(=O)C2=C)C)C.O.O
• Title of publication: Cytotoxic withanolides from the flowers of Datura metel.
• Authors of publication: Pan, Yuanhu; Wang, Xiaochuan; Hu, Xianming
• Journal of publication: Journal of natural products
• Year of publication: 2007
• Journal volume: 70
• Journal issue: 7
• Pages of publication: 1127 - 1132
• a: 10.6156 ± 0.0007 Å
• b: 11.2307 ± 0.0007 Å
• c: 21.7108 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2588.4 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No