Information card for entry 2243794

Structure parameters

• Common name: Bedaquilinium maleate
• Chemical name: [4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium 3-carboxyprop-2-enoate
• Formula: C36 H35 Br N2 O6
• Calculated formula: C36 H35 Br N2 O6
• SMILES: Brc1cc2cc([C@H]([C@@](O)(CC[NH+](C)C)c3cccc4ccccc34)c3ccccc3)c(OC)nc2cc1.[O-]C(=O)/C=C\C(=O)O
• 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: 15.7494 ± 0.0012 Å
• b: 13.3568 ± 0.0011 Å
• c: 17.8634 ± 0.0014 Å
• α: 90°
• β: 106.5 ± 0.003°
• γ: 90°
• Cell volume: 3603 ± 0.5 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: 0.0615
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes