Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1559533
Preview
| Coordinates | 1559533.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2,2-dichloro-1-phenyl-cyclopropylmethyl 4-nitrobenzoate |
|---|---|
| Formula | C17 H13 Cl2 N O4 |
| Calculated formula | C17 Cl2 N O4 |
| SMILES | ClC1(Cl)C(C1)(COC(=O)c1ccc(N(=O)=O)cc1)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 | 6.21 ± 0.001 Å |
| b | 28.886 ± 0.009 Å |
| c | 9.022 ± 0.003 Å |
| α | 90° |
| β | 97.22° |
| γ | 90° |
| Cell volume | 1605.6 ± 0.8 Å3 |
| Ambient diffraction temperature | 138 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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 |
|---|---|---|---|
| 259168 (current) | 2020-11-18 | cif/ Adding structures of 1559533 via cif-deposit CGI script. |
1559533.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.