Information card for entry 2208769

Structure parameters

• Chemical name: (2S,3S,5R)-3,5-dimethyl-2-(3-chlorophenyl)-2-morpholinolium chloride
• Formula: C12 H17 Cl2 N O2
• Calculated formula: C12 H17 Cl2 N O2
• SMILES: Clc1cc([C@]2(O)OC[C@H]([NH2+][C@H]2C)C)ccc1.[Cl-]
• Title of publication: (2<i>S</i>,3S,5<i>R</i>)-2-(3-Chlorophenyl)-2-hydroxy-3,5-dimethyl-2-morpholinium chloride
• Authors of publication: Ai-Xi Hu; Gao Cao; Xin-Rong Xiao; Hong-Yan Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1584 - o1585
• a: 8.718 ± 0.002 Å
• b: 20.264 ± 0.006 Å
• c: 7.882 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1392.4 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes