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Information card for entry 2022269
Preview
| Coordinates | 2022269.cif |
|---|---|
| Structure factors | 2022269.hkl |
| Original IUCr paper | HTML |
| Common name | Bedaqulinium benzoate acetonitrile 0.742-solvate monohydrate |
|---|---|
| Chemical name | [4-(6-Bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium benzoate acetonitrile 0.742-solvate monohydrate |
| Formula | C40.48 H41.23 Br N2.74 O5 |
| Calculated formula | C40.484 H41.226 Br N2.742 O5 |
| Title of publication | Crystal structures of salts of bedaquiline |
| Authors of publication | Okezue, Mercy; Smith, Daniel; Zeller, Matthias; Byrn, Stephen R.; Smith, Pamela; Bogandowich-Knipp, Susan; Purcell, Dale K.; Clase, Kari L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 11 |
| a | 12.8661 ± 0.0008 Å |
| b | 8.0386 ± 0.0005 Å |
| c | 17.4704 ± 0.001 Å |
| α | 90° |
| β | 101.093 ± 0.003° |
| γ | 90° |
| Cell volume | 1773.12 ± 0.19 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258573 (current) | 2020-10-23 | cif/ hkl/ Adding structures of 2022265, 2022266, 2022267, 2022268, 2022269 via cif-deposit CGI script. |
2022269.cif 2022269.hkl |
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Users of the data should acknowledge the original authors of the
structural data.