Information card for entry 2243789

Structure parameters

• Common name: Bedaquilinium maleate 0.476-hydrate
• Chemical name: [4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium 3-carboxyprop-2-enoate 0.476-hydrate
• Formula: C36 H35.96 Br N2 O6.48
• Calculated formula: C36 H35.952 Br N2 O6.476
• Title of publication: Maleate salts of bedaquiline
• Authors of publication: Zeller, Matthias; Bogdanowich-Knipp, Susan; Smith, Pamela; Purcell, Dale K.; Okezue, Mercy; Smith, Daniel T.; Byrn, Stephen R.; Clase, Kari L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 433 - 445
• a: 15.7469 ± 0.0005 Å
• b: 13.2627 ± 0.0004 Å
• c: 17.8602 ± 0.0006 Å
• α: 90°
• β: 106.376 ± 0.0013°
• γ: 90°
• Cell volume: 3578.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes