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Information card for entry 1518388
Preview
| Coordinates | 1518388.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H30 O4 |
|---|---|
| Calculated formula | C21 H30 O4 |
| SMILES | OC(=O)CC[C@@]1(O[C@@H](C2=C1C(=O)[C@H]1[C@@H](CC[C@@H]1C)[C@@H]2C)C=C(C)C)C |
| Title of publication | Unraveling the metabolic pathway in Leucosceptrum canum by isolation of new defensive leucosceptroid degradation products and biomimetic model synthesis. |
| Authors of publication | Luo, Shi-Hong; Hugelshofer, Cedric L.; Hua, Juan; Jing, Shu-Xi; Li, Chun-Huan; Liu, Yan; Li, Xiao-Nian; Zhao, Xu; Magauer, Thomas; Li, Sheng-Hong |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 24 |
| Pages of publication | 6416 - 6419 |
| a | 10.142 ± 0.002 Å |
| b | 10.495 ± 0.002 Å |
| c | 36.579 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3893.5 ± 1.4 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 | 0.1577 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1518388.cif |
| 182022 | 2016-04-12 | cif/1 Fixing some Z values and formulae |
1518388.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. |
1518388.cif |
| 131521 | 2015-02-08 | cif/ Updating files of 1518388 Original log message: Adding full bibliography for 1518388.cif. |
1518388.cif |
| 128464 | 2014-12-07 | cif/ Adding structures of 1518388 via cif-deposit CGI script. |
1518388.cif |
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