Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4035169
Preview
| Coordinates | 4035169.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | BMW-831 |
|---|---|
| Formula | C16 H24 O3 |
| Calculated formula | C16 H24 O3 |
| SMILES | O=C[C@]1([C@H]([C@@H]([C@@H]2CC=C[C@]12C)C(=O)OC)C(C)C)C |
| Title of publication | Azomethine Ylide Cycloaddition Approach toward Dendrobine: Synthesis of 5-Deoxymubironine C. |
| Authors of publication | Williams, Benjamin M.; Trauner, Dirk |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 6 |
| Pages of publication | 3061 - 3068 |
| a | 8.237 ± 0.0002 Å |
| b | 10.4144 ± 0.0003 Å |
| c | 8.7895 ± 0.0003 Å |
| α | 90° |
| β | 102.906 ± 0.001° |
| γ | 90° |
| Cell volume | 734.95 ± 0.04 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0999 |
| Weighted residual factors for all reflections included in the refinement | 0.1032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4035169.cif |
| 226649 | 2019-11-11 | cif/ Adding structures of 4035169, 4035170, 4035171, 4035172 via cif-deposit CGI script. |
4035169.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.