Information card for entry 7219030

Structure parameters

• Formula: C31 H44 O11
• Calculated formula: C31 H44 O11
• SMILES: O1[C@]23[C@@H](O)[C@H](C[C@H]3[C@]3(O)[C@@H]([C@@H]1[C@](O)([C@H]2O)CO)[C@@H](OC(=O)c1ccccc1)[C@@](O)(C[C@H]3C)C(=C)C)C.O=C(OCC)C
• Title of publication: Neogenkwanines A‒H: Daphnane-Type Diterpenes Containing 4,7 or 4,6-Ether Group from the Flower Bud of Daphne genkwa
• Authors of publication: Li, Lingzhi; Song, shao-jiang; gao, pinyi; Li, Feifei; Wang, Lihui; liu, Qingbo; Huang, Xiaoxiao; Li, Danqi; Sun, Yu
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 11.7035 ± 0.0007 Å
• b: 12.7664 ± 0.0009 Å
• c: 21.1157 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3154.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No