Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551613
Preview
| Coordinates | 1551613.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 Br N O2 |
|---|---|
| Calculated formula | C12 H12 Br N O2 |
| SMILES | Brc1c(=O)oc2c(c1C)ccc(N(C)C)c2 |
| Title of publication | Crystal Structure of 3-Bromo-7-(dimethylamino)-4-methylcoumarin |
| Authors of publication | KUBO, Kanji; MATSUMOTO, Taisuke; TAKECHI, Haruko |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2016 |
| Journal volume | 32 |
| Journal issue | 0 |
| Pages of publication | 3 |
| a | 9 ± 0.003 Å |
| b | 11.561 ± 0.003 Å |
| c | 10.591 ± 0.003 Å |
| α | 90° |
| β | 96.5568 ± 0.0014° |
| γ | 90° |
| Cell volume | 1094.8 ± 0.6 Å3 |
| Cell temperature | 123.1 K |
| Ambient diffraction temperature | 123 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 | 0.0426 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216224 (current) | 2019-06-20 | cif/ Adding structures of 1551613 via cif-deposit CGI script. |
1551613.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.