Information card for entry 2219199

Structure parameters

• Chemical name: (2<i>S</i>*,N<i>S</i>*)-<i>N</i>-Allyl-<i>N</i>-benzyl-1-hydroxy-3- (4-hydroxyphenyl)-<i>N</i>-methylpropan-2-aminium bromide
• Formula: C20 H26 Br N O2
• Calculated formula: C20 H26 Br N O2
• Title of publication: (2<i>S</i>,N<i>S</i>)-<i>N</i>-Allyl-<i>N</i>-benzyl-1-hydroxy-3-(4-hydroxyphenyl)-<i>N</i>-methylpropan-2-aminium bromide
• Authors of publication: Wu, Hua-Fang; Luo, Ying-Gang; Yu, Kai-Bei; Zhang, Guo-Lin; Pan, Xin-Fu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1621
• a: 10.3716 ± 0.001 Å
• b: 12.1566 ± 0.001 Å
• c: 15.679 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1976.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.104
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.2107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes