Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8106542
Preview
| Coordinates | 8106542.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H24 O3 |
|---|---|
| Calculated formula | C15 H24 O3 |
| SMILES | O=C1[C@@H](C[C@@]2([C@H](CC[C@H](O)C2=C1)C)C)C(O)(C)C |
| Title of publication | Crystal structure of 1α,11-dihydroxyeremophil-9-en-8-one, C15H24O3 |
| Authors of publication | Morales, Glauco; Paredes, Adrián; Brito, Iván; Cárdenas, Alejandro |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 3 |
| Pages of publication | 379 - 381 |
| a | 7.5352 ± 0.0002 Å |
| b | 10.6639 ± 0.0003 Å |
| c | 17.5406 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1409.47 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0344 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0816 |
| Weighted residual factors for all reflections included in the refinement | 0.0838 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280518 (current) | 2023-01-23 | cif/ Adding structures of 8106542 via cif-deposit CGI script. |
8106542.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.