Information card for entry 2022269

Structure parameters

• Common name: Bedaqulinium benzoate acetonitrile 0.742-solvate monohydrate
• Chemical name: [4-(6-Bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium benzoate acetonitrile 0.742-solvate monohydrate
• Formula: C40.48 H41.23 Br N2.74 O5
• Calculated formula: C40.484 H41.226 Br N2.742 O5
• 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: 12.8661 ± 0.0008 Å
• b: 8.0386 ± 0.0005 Å
• c: 17.4704 ± 0.001 Å
• α: 90°
• β: 101.093 ± 0.003°
• γ: 90°
• Cell volume: 1773.12 ± 0.19 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: 0.0398
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes