Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4513658
Preview
| Coordinates | 4513658.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H20 O3 |
|---|---|
| Calculated formula | C15 H20 O3 |
| SMILES | O=C1[C@@H](C[C@@]2([C@H](CC=CC2=C1)C)C)[C@@H](C(=O)O)C.O=C1[C@H](C[C@]2([C@@H](CC=CC2=C1)C)C)[C@H](C(=O)O)C |
| Title of publication | Total Syntheses and Biological Evaluation of (±)-Botryosphaeridione, (±)-Pleodendione, 4-epi-Periconianone B, and Analogues. |
| Authors of publication | Handore, Kishor L.; Jadhav, Prakash D.; Hazra, Bibhabasu; Basu, Anirban; Reddy, D. Srinivasa |
| Journal of publication | ACS medicinal chemistry letters |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 1117 - 1121 |
| a | 7.2066 ± 0.0003 Å |
| b | 9.6275 ± 0.0003 Å |
| c | 9.8499 ± 0.0003 Å |
| α | 84.696 ± 0.002° |
| β | 74.028 ± 0.002° |
| γ | 81.042 ± 0.002° |
| Cell volume | 648.12 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0659 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513658.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. |
4513658.cif |
| 170777 | 2015-12-06 | cif/ Updating files of 4513658 Original log message: Adding full bibliography for 4513658.cif. |
4513658.cif |
| 160577 | 2015-10-07 | cif/ Adding structures of 4513658 via cif-deposit CGI script. |
4513658.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.