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Information card for entry 1517804
Preview
| Coordinates | 1517804.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H48 O7 |
|---|---|
| Calculated formula | C30 H48 O7 |
| SMILES | O[C@H]1C([C@H]2[C@@]([C@@H]3[C@@](CC2)([C@]2([C@H]4[C@](O)(O[C@]5([C@@H]4[C@]4(C[C@H](OC4=O)[C@H]5C)CC2)C)C3)C)C)(C[C@H]1O)C)(C)C.O |
| Title of publication | Anti-inflammatory Ursane- and Oleanane-Type Triterpenoids from Vitex negundo var. cannabifolia. |
| Authors of publication | Li, Man-Man; Su, Xiao-Qin; Sun, Jing; Gu, Yu-Fan; Huang, Zheng; Zeng, Ke-Wu; Zhang, Qian; Zhao, Yun-Fang; Ferreira, Daneel; Zjawiony, Jordan K.; Li, Jun; Tu, Peng-Fei |
| Journal of publication | Journal of natural products |
| Year of publication | 2014 |
| Journal volume | 77 |
| Journal issue | 10 |
| Pages of publication | 2248 - 2254 |
| a | 12.9465 ± 0.0004 Å |
| b | 14.7156 ± 0.0005 Å |
| c | 15.0171 ± 0.0005 Å |
| α | 89.616 ± 0.003° |
| β | 73.336 ± 0.003° |
| γ | 78.252 ± 0.003° |
| Cell volume | 2679.35 ± 0.16 Å3 |
| Cell temperature | 97.5 K |
| Ambient diffraction temperature | 97.5 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0635 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.1654 |
| Weighted residual factors for all reflections included in the refinement | 0.1672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1517804.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517804.cif |
| 127117 | 2014-11-12 | cif/ Updating files of 1517804 Original log message: Adding full bibliography for 1517804.cif. |
1517804.cif |
| 124116 | 2014-09-23 | cif/ Adding structures of 1517804 via cif-deposit CGI script. |
1517804.cif |
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Users of the data should acknowledge the original authors of the
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