Information card for entry 2022266

Structure parameters

• Common name: Bedaqulinium 3-carboxyprop-2-enoate
• 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: 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: 16.4556 ± 0.0006 Å
• b: 10.3205 ± 0.0003 Å
• c: 20.1636 ± 0.0008 Å
• α: 90°
• β: 109.183 ± 0.0015°
• γ: 90°
• Cell volume: 3234.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes