Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020476
Preview
| Coordinates | 2020476.cif |
|---|---|
| Structure factors | 2020476.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 7-Fluoro-<i>cis</i>-2-[(<i>E</i>)-styryl]-2,3,4,5-tetrahydro-1<i>H</i>-1-\ benzazepin-4-ol |
|---|---|
| Formula | C18 H18 F N O |
| Calculated formula | C18 H18 F N O |
| SMILES | O[C@H]1C[C@H](Nc2ccc(F)cc2C1)/C=C/c1ccccc1.O[C@@H]1C[C@@H](Nc2ccc(F)cc2C1)/C=C/c1ccccc1 |
| Title of publication | Crystal structures of five new substituted tetrahydro-1-benzazepines with potential antiparasitic activity |
| Authors of publication | Macías, Mario A.; Acosta, Lina M.; Sanabria, Carlos M.; Palma, Alirio; Roussel, Pascal; Gauthier, Gilles H.; Suescun, Leopoldo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 363 - 372 |
| a | 7.5932 ± 0.0003 Å |
| b | 7.5859 ± 0.0004 Å |
| c | 51.01 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2938.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020476.cif 2020476.hkl |
| 183645 | 2016-06-17 | cif/ Updating files of 2020473, 2020474, 2020475, 2020476, 2020477, 2020478 Original log message: Adding full bibliography for 2020473--2020478.cif. |
2020476.cif 2020476.hkl |
| 181942 | 2016-04-07 | cif/ hkl/ Adding structures of 2020473, 2020474, 2020475, 2020476, 2020477, 2020478 via cif-deposit CGI script. |
2020476.cif 2020476.hkl |
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.