Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7221833
Preview
| Coordinates | 7221833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H24 O2 |
|---|---|
| Calculated formula | C15 H24 O2 |
| SMILES | OC[C@@]1(C[C@@H]2[C@]3(CC=C[C@@](O)(CC[C@@H]12)C3)C)C |
| Title of publication | Endophyte inspired chemical diversity from beta-caryophyllene |
| Authors of publication | Gao, J.-M.; Zhang, Qiang; Tang, Hao-Yu |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 13.7688 ± 0.0017 Å |
| b | 13.7688 ± 0.0017 Å |
| c | 6.1919 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1016.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0313 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.0792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221833.cif |
| 153541 | 2015-08-20 | cif/ Adding structures of 7221833 via cif-deposit CGI script. |
7221833.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.