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Information card for entry 2022267
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| Coordinates | 2022267.cif |
|---|---|
| Structure factors | 2022267.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Benzyl-6-bromo-2-methoxyquinoline |
|---|---|
| Formula | C17 H14 Br N O |
| Calculated formula | C17 H14 Br N O |
| SMILES | Brc1cc2cc(c(OC)nc2cc1)Cc1ccccc1 |
| 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 | 4.3606 ± 0.0006 Å |
| b | 10.82 ± 0.002 Å |
| c | 29.886 ± 0.011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1410.1 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0314 |
| Residual factor for significantly intense reflections | 0.0234 |
| Weighted residual factors for significantly intense reflections | 0.054 |
| Weighted residual factors for all reflections included in the refinement | 0.0565 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
2022267.cif 2022267.hkl |
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Users of the data should acknowledge the original authors of the
structural data.