Information card for entry 2243792

Structure parameters

• Common name: Bedaquilinium maleate‒hexane‒acetone (1/0.248/1)
• Chemical name: [4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium 3-carboxyprop-2-enoate‒hexane‒acetone (1/0.248/1)
• Formula: C81 H89 Br2 N4 O14
• Calculated formula: C81 H88.99 Br2 N4 O14.01
• 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: 16.0678 ± 0.0009 Å
• b: 13.644 ± 0.0008 Å
• c: 17.872 ± 0.0008 Å
• α: 90°
• β: 107.635 ± 0.0018°
• γ: 90°
• Cell volume: 3733.9 ± 0.3 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: 0.0815
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes