Information card for entry 1545001

Structure parameters

• Formula: C23 H30 O6
• Calculated formula: C23 H30 O6
• SMILES: o1ccc2c1[C@@H]1OC[C@]34[C@@H]1[C@@H](CC[C@H]4[C@@]([C@@H](OC(=O)C)CC3)(C(=O)OC)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
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 3134 - 3142
• a: 8.407 ± 0.0004 Å
• b: 23.1784 ± 0.0013 Å
• c: 11.0659 ± 0.0006 Å
• α: 90°
• β: 100.323 ± 0.002°
• γ: 90°
• Cell volume: 2121.41 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No