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Information card for entry 1544781
Preview
| Coordinates | 1544781.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189128 (current) | 2016-12-15 | cif/ Adding structures of 1544781 via cif-deposit CGI script. |
1544781.cif |
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Users of the data should acknowledge the original authors of the
structural data.