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Information card for entry 1529256
Preview
| Coordinates | 1529256.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H42 O11 |
|---|---|
| Calculated formula | C27 H42 O11 |
| SMILES | O[C@@H]1[C@H](OC(=O)C)[C@@](O)([C@H](OC(=O)/C(=C\C)C)[C@H](O)[C@H]1C(=C)[C@@H](O)C[C@@H](OC(=O)C(=C\C)/C)C(O)(C)C)C |
| Title of publication | Bisabolane-Type Sesquiterpenoids from the Whole Plant of Parasenecio rubescens. |
| Authors of publication | Jin, An; Wu, Wen-Ming; Yu, Heng-Yi; Zhou, Ming; Liu, Ye; Tian, Tian; Ruan, Han-Li |
| Journal of publication | Journal of natural products |
| Year of publication | 2015 |
| Journal volume | 78 |
| Journal issue | 8 |
| Pages of publication | 2057 - 2066 |
| a | 10.5266 ± 0.0002 Å |
| b | 14.2874 ± 0.0002 Å |
| c | 18.9078 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2843.69 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0292 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0743 |
| Weighted residual factors for all reflections included in the refinement | 0.0744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529256.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529256.cif |
| 154675 | 2015-09-06 | cif/ Updating files of 1529256 Original log message: Adding full bibliography for 1529256.cif. |
1529256.cif |
| 152432 | 2015-07-23 | cif/ Adding structures of 1529256 via cif-deposit CGI script. |
1529256.cif |
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Users of the data should acknowledge the original authors of the
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