Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1540466
Preview
| Coordinates | 1540466.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetoxy-10-hydroxy-9-(((E)-3- (4-hydroxyphenyl)acryloyl)oxy)-3-methoxy-7,8-dimethyl-7-(3-methylenepent -4-en-1-yl)-3,5,6,6a,7,8,9,10-octahydro-1H-naphtho[1,8a-c]furan-5-yl 4-methylpentanoate compound with propan-2-ol (2:1) |
|---|---|
| Formula | C38.5 H52 O10.5 |
| Calculated formula | C38.5 H52 O10.5 |
| SMILES | O1[C@@H](OC)C2=C[C@H](OC(=O)CC(C)C)C[C@@H]3[C@]2([C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]([C@]3(CCC(=C)C=C)C)C)[C@@H]1OC(=O)C.OC(C)C |
| Title of publication | Cytotoxic Clerodane Diterpenoids from the Leaves of Casearia grewiifolia. |
| Authors of publication | Nguyen, Ha T. T.; Truong, Ngan B.; Doan, Huong T. M.; Litaudon, Marc; Retailleau, Pascal; Do, Thao T.; Nguyen, Hung V.; Chau, Minh V.; Pham, Cuong V. |
| Journal of publication | Journal of natural products |
| Year of publication | 2015 |
| Journal volume | 78 |
| Journal issue | 11 |
| Pages of publication | 2726 - 2730 |
| a | 18.4501 ± 0.0008 Å |
| b | 18.4501 ± 0.0008 Å |
| c | 9.9236 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2925.5 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 144 |
| Hermann-Mauguin space group symbol | P 31 |
| Hall space group symbol | P 31 |
| Residual factor for all reflections | 0.0611 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.1611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1540466.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1540466.cif |
| 170808 | 2015-12-06 | cif/ Updating files of 1540465, 1540466 Original log message: Adding full bibliography for 1540465--1540466.cif. |
1540466.cif |
| 169905 | 2015-10-31 | cif/ Adding structures of 1540466 via cif-deposit CGI script. |
1540466.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.