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Information card for entry 2020478
Preview
| Coordinates | 2020478.cif |
|---|---|
| Structure factors | 2020478.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 7-Fluoro-<i>cis</i>-2-[(<i>E</i>)-pent-1-enyl]-2,3,4,5-tetrahydro-1<i>H</i>-1-benzazepin-4-ol |
|---|---|
| Formula | C15 H20 F N O |
| Calculated formula | C15 H20 F N O |
| 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 | 49.395 ± 0.002 Å |
| b | 49.395 ± 0.002 Å |
| c | 11.1802 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 23623.6 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0721 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2020478.cif 2020478.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. |
2020478.cif 2020478.hkl |
| 181942 | 2016-04-07 | cif/ hkl/ Adding structures of 2020473, 2020474, 2020475, 2020476, 2020477, 2020478 via cif-deposit CGI script. |
2020478.cif 2020478.hkl |
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Users of the data should acknowledge the original authors of the
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