Information card for entry 1532487

Structure parameters

• Formula: C23 H32 O7
• Calculated formula: C23 H32 O7
• SMILES: O=C1O[C@@]2(OCC)C(=C1)[C@H](C)[C@H]1[C@H](C2)[C@]23[C@@H](CC1)[C@](CCC2)(CO[C@H]3O)C(=O)OC
• Title of publication: Antimalarial and Antiproliferative Cassane Diterpenes of Caesalpinia sappan.
• Authors of publication: Ma, Guoxu; Wu, Haifeng; Chen, Deli; Zhu, Nailiang; Zhu, Yindi; Sun, Zhonghao; Li, Pengfei; Yang, Junshan; Yuan, Jingquan; Xu, Xudong
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 10
• Pages of publication: 2364 - 2371
• a: 9.772 ± 0.0001 Å
• b: 13.5369 ± 0.0002 Å
• c: 16.5519 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2189.53 ± 0.05 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: 0.0358
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No