Information card for entry 2220840

Structure parameters

• Chemical name: 2-[(2-Hydroxy-2,2-diphenylethyl)(methyl)amino]-<i>N</i>,<i>N</i>-\ dimethylethanaminium bromide
• Formula: C19 H27 Br N2 O
• Calculated formula: C19 H27 Br N2 O
• SMILES: [Br-].C(c1ccccc1)(c1ccccc1)(CN(C)CC[NH+](C)C)O
• Title of publication: 2-[(2-Hydroxy-2,2-diphenylethyl)(methyl)amino]-<i>N</i>,<i>N</i>-dimethylethanaminium bromide
• Authors of publication: Gessner, Viktoria H.; Däschlein, Christian; Strohmann, Carsten
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o383
• a: 7.119 ± 0.002 Å
• b: 15.515 ± 0.003 Å
• c: 33.585 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3709.5 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes