Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555780
Preview
| Coordinates | 1555780.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H21 Br O |
|---|---|
| Calculated formula | C14 H21 Br O |
| SMILES | Br[C@@H]1CCC(=O)[C@]2(C1(C)C)CC=C(CC2)C.Br[C@H]1CCC(=O)[C@@]2(C1(C)C)CC=C(CC2)C |
| Title of publication | Strategies for the Total Synthesis of Diverse Bromo-Chamigrenes. |
| Authors of publication | Shen, Minxing; Kretschmer, Manuel; Brill, Zachary G.; Snyder, Scott A. |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 19 |
| Pages of publication | 5018 - 5021 |
| a | 15.8482 ± 0.0007 Å |
| b | 6.3578 ± 0.0003 Å |
| c | 12.9413 ± 0.0005 Å |
| α | 90° |
| β | 90.951 ± 0.002° |
| γ | 90° |
| Cell volume | 1303.78 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0326 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.0563 |
| Weighted residual factors for all reflections included in the refinement | 0.0585 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555780.cif |
| 239110 | 2019-11-24 | cif/ Adding structures of 1555780 via cif-deposit CGI script. |
1555780.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.