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Information card for entry 2020475
Preview
| Coordinates | 2020475.cif |
|---|---|
| Structure factors | 2020475.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2<i>SR</i>,4<i>RS</i>)-8,9-Dimethyl-2-(naphthalen-1-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine |
|---|---|
| Formula | C22 H21 N O |
| Calculated formula | C22 H21 N O |
| SMILES | N12O[C@@H](C[C@H]1c1cccc3ccccc13)Cc1c(ccc(C)c21)C |
| 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 | 7.2201 ± 0.0002 Å |
| b | 7.8128 ± 0.0003 Å |
| c | 14.7409 ± 0.0005 Å |
| α | 90° |
| β | 93.69 ± 0.002° |
| γ | 90° |
| Cell volume | 829.8 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0355 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
2020475.cif 2020475.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. |
2020475.cif 2020475.hkl |
| 181942 | 2016-04-07 | cif/ hkl/ Adding structures of 2020473, 2020474, 2020475, 2020476, 2020477, 2020478 via cif-deposit CGI script. |
2020475.cif 2020475.hkl |
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Users of the data should acknowledge the original authors of the
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