Information card for entry 2204835

Structure parameters

• Common name: N,N,N-trimethyl-l-phenylalaninol bromide triydrate
• Chemical name: [(R)-(+)-(1-hydroxy-3-phenylpropan-2-yl)trimethylammonium bromide] sesquihydrate
• Formula: C12 H23 Br N O2.5
• Calculated formula: C12 H23 Br N O2.5
• Title of publication: (<i>R</i>)-(+)-(1-Hydroxy-3-phenylpropan-2-yl)trimethylammonium bromide sesquihydrate
• Authors of publication: Fan Chen; Zhi-Min Jin; Mao-Lin Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o72 - o74
• a: 13.2146 ± 0.0017 Å
• b: 6.9739 ± 0.0009 Å
• c: 16.21 ± 0.002 Å
• α: 90°
• β: 91.49 ± 0.002°
• γ: 90°
• Cell volume: 1493.4 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No