Information card for entry 2209234

Structure parameters

• Chemical name: N-[(S)-1-(5-Chloro-2-hydroxyphenyl)ethyl]-N-[(R)-2-hydroxy-1- phenylethyl]aminium chloride ethyl acetate solvate
• Formula: C20 H27 Cl2 N O4
• Calculated formula: C20 H27 Cl2 N O4
• SMILES: c1c(ccc(c1[C@H](C)[NH2+][C@@H](CO)c1ccccc1)O)Cl.CC(=O)OCC.[Cl-]
• Title of publication: <i>N</i>-[(<i>S</i>)-1-(5-Chloro-2-hydroxyphenyl)ethyl]-<i>N</i>-[(<i>R</i>)-2-hydroxy-1-phenylethyl]aminium chloride ethyl acetate solvate
• Authors of publication: Guang-You Zhang; Xiang-Bo Wang; Jin-Yan Zhao; Wan-Hui Wang; Xiao-Feng Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2239 - o2241
• a: 11.912 ± 0.003 Å
• b: 7.7221 ± 0.0018 Å
• c: 12.312 ± 0.003 Å
• α: 90°
• β: 103.993 ± 0.003°
• γ: 90°
• Cell volume: 1098.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes