Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1559532
Preview
| Coordinates | 1559532.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2-bromomethyl-1,1-dichloro-2-phenylcyclopropane |
|---|---|
| Formula | C10 H9 Br Cl2 |
| Calculated formula | C10 Br Cl2 |
| SMILES | BrCC1(C(Cl)(Cl)C1)c1ccccc1 |
| Title of publication | Long-Range NMR Coupling between a Cyclopropyl Proton and a Proton next to the Ring in a Number of 2,2-Disubstituted 1,1-Dihalocyclopropanes |
| Authors of publication | Sydnes, Leiv K.; Pettersen, Anita; Drablos, Finn; Romming, Christian |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1991 |
| Journal volume | 45 |
| Pages of publication | 902 - 913 |
| a | 9.263 ± 0.002 Å |
| b | 11.423 ± 0.002 Å |
| c | 20.091 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2125.9 ± 0.7 Å3 |
| Ambient diffraction temperature | 138 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.05 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.81 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259167 (current) | 2020-11-18 | cif/ Adding structures of 1559532 via cif-deposit CGI script. |
1559532.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.