Information card for entry 2022267

Structure parameters

• Chemical name: 3-Benzyl-6-bromo-2-methoxyquinoline
• Formula: C17 H14 Br N O
• Calculated formula: C17 H14 Br N O
• SMILES: Brc1cc2cc(c(OC)nc2cc1)Cc1ccccc1
• 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: 4.3606 ± 0.0006 Å
• b: 10.82 ± 0.002 Å
• c: 29.886 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1410.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes