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Information card for entry 2022268
Preview
| Coordinates | 2022268.cif |
|---|---|
| Structure factors | 2022268.hkl |
| Original IUCr paper | HTML |
| Common name | Bedaqulinium benzoate 1.166-hydrate |
|---|---|
| Chemical name | [4-(6-Bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium benzoate hydrate |
| Formula | C39 H39.34 Br N2 O5.17 |
| Calculated formula | C39 H39.332 Br N2 O5.166 |
| 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 | 12.6384 ± 0.0005 Å |
| b | 7.9259 ± 0.0003 Å |
| c | 17.5249 ± 0.0008 Å |
| α | 90° |
| β | 99.845 ± 0.0017° |
| γ | 90° |
| Cell volume | 1729.63 ± 0.12 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 | 0.0509 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0671 |
| Weighted residual factors for all reflections included in the refinement | 0.0725 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2022268.cif 2022268.hkl |
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Users of the data should acknowledge the original authors of the
structural data.