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Information card for entry 1516020
Preview
| Coordinates | 1516020.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H60 O12 |
|---|---|
| Calculated formula | C36 H60 O12 |
| SMILES | O([C@H]1CC[C@]2([C@H]([C@@]1(C)CO)CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@H]2[C@]1(O)C(=O)O[C@H](C1)[C@@H](O)C(O)(C)C)C)C)C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO |
| Title of publication | Dammarane-Type Triterpenoids from Gentianella azurea. |
| Authors of publication | Huang, Yu-Jie; Lu, Hui; Yu, Xue-Li; Zhang, Shu-Wei; Wang, Wen-Qiong; Fen, Lin-Yin; Xuan, Li-Jiang |
| Journal of publication | Journal of natural products |
| Year of publication | 2014 |
| Journal volume | 77 |
| Journal issue | 5 |
| Pages of publication | 1201 |
| a | 15.2751 ± 0.0003 Å |
| b | 8.0457 ± 0.0002 Å |
| c | 15.9079 ± 0.0003 Å |
| α | 90° |
| β | 116.395 ± 0.001° |
| γ | 90° |
| Cell volume | 1751.25 ± 0.07 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 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 | 0.0472 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1362 |
| Weighted residual factors for all reflections included in the refinement | 0.1368 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.54178 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. |
1516020.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. |
1516020.cif |
| 115842 | 2014-06-05 | cif/ Updating files of 1516020, 1516021, 1516022, 1516023, 1516024 Original log message: Adding full bibliography for 1516020--1516024.cif. |
1516020.cif |
| 113242 | 2014-05-09 | cif/ Adding structures of 1516020 via cif-deposit CGI script. |
1516020.cif |
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Users of the data should acknowledge the original authors of the
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