Information card for entry 2022265

Structure parameters

• Common name: Bedaquline
• Chemical name: 1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)- 2-(naphthalen-1-yl)-1-phenylbutan-2-ol
• Formula: C32 H31 Br N2 O2
• Calculated formula: C32 H31 Br N2 O2
• SMILES: Brc1cc2cc([C@H]([C@@](O)(CCN(C)C)c3cccc4ccccc34)c3ccccc3)c(OC)nc2cc1
• 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: 11.1584 ± 0.0008 Å
• b: 13.6425 ± 0.0014 Å
• c: 36.061 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5489.5 ± 0.9 ų
• 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: 0.0836
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes