Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1540514
Preview
| Coordinates | 1540514.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H16 O5 |
|---|---|
| Calculated formula | C12 H16 O5 |
| SMILES | C1(=O)[C@H](C)CC[C@]2(C(=O)C=C([C@H]([C@H]2O)O)C)O1 |
| Title of publication | Penicyclones A-E, Antibacterial Polyketides from the Deep-Sea-Derived Fungus Penicillium sp. F23-2. |
| Authors of publication | Guo, Wenqiang; Zhang, Zhenzhen; Zhu, Tianjiao; Gu, Qianqun; Li, Dehai |
| Journal of publication | Journal of natural products |
| Year of publication | 2015 |
| Journal volume | 78 |
| Journal issue | 11 |
| Pages of publication | 2699 - 2703 |
| a | 9.2138 ± 0.0009 Å |
| b | 7.3606 ± 0.0006 Å |
| c | 16.9811 ± 0.0012 Å |
| α | 90° |
| β | 102.272 ± 0.008° |
| γ | 90° |
| Cell volume | 1125.33 ± 0.17 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0545 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1215 |
| Weighted residual factors for all reflections included in the refinement | 0.1308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.5418 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. |
1540514.cif |
| 182022 | 2016-04-12 | cif/1 Fixing some Z values and formulae |
1540514.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. |
1540514.cif |
| 170801 | 2015-12-06 | cif/ Updating files of 1540514 Original log message: Adding full bibliography for 1540514.cif. |
1540514.cif |
| 170159 | 2015-11-07 | cif/ Adding structures of 1540514 via cif-deposit CGI script. |
1540514.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.