Information card for entry 1544781

Structure parameters

• Formula: C21 H28 O5
• Calculated formula: C21 H28 O5
• SMILES: o1ccc2c1[C@@H]1OC[C@@]34[C@@H]1[C@@H](CC[C@H]3[C@](C(=O)OC)([C@@H](O)CC4)C)[C@H]2C
• Title of publication: Diterpenoids of the Cassane Type from Caesalpinia decapetala
• Authors of publication: Qiao, Yuben; Xu, Qianqian; Hu, Zhengxi; Li, Xiao-Nian; Xiang, Ming; Liu, Junjun; Huang, Jinfeng; Zhu, Hucheng; Wang, Jianping; Luo, Zengwei; Xue, Yongbo; Zhang, Yonghui
• Journal of publication: Journal of Natural Products
• Year of publication: 2016
• a: 7.8585 ± 0.001 Å
• b: 13.8457 ± 0.0017 Å
• c: 8.4093 ± 0.001 Å
• α: 90°
• β: 106.247 ± 0.004°
• γ: 90°
• Cell volume: 878.45 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No