Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7152408
Preview
| Coordinates | 7152408.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H30 O4 |
|---|---|
| Calculated formula | C20 H30 O4 |
| SMILES | O1[C@@]23[C@](O)(CCC(=C2)C(C)C)[C@]2(CCCC([C@@H]2C[C@H]3O)(C)C)C1=O |
| Title of publication | Rubesanolides C-E: abietane diterpenoids isolated from Isodon rubescens and evaluation of their anti-biofilm activity. |
| Authors of publication | Zou, Juan; Pan, Lutai; Li, Qiji; Pu, Jianxin; Yao, Ping; Zhu, Min; Banas, Jeffrey A.; Zhang, Hongjie; Sun, Handong |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 26 |
| Pages of publication | 5039 - 5044 |
| a | 6.6246 ± 0.0001 Å |
| b | 16.0121 ± 0.0002 Å |
| c | 16.5233 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1752.69 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0339 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.0952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152408.cif |
| 180310 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24. |
7152408.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152408.cif |
| 62950 | 2012-07-09 | cif/ Adding structures of 7152407, 7152408 via cif-deposit CGI script. |
7152408.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.