Information card for entry 2208582

Structure parameters

• Chemical name: N-[(R)-1-(2-Hydroxy-3,5-dimethylphenyl)ethyl]-N-[(R)-2-methyl-1- phenylpropyl]ammonium chloride
• Formula: C20 H28 Cl N O
• Calculated formula: C20 H28 Cl N O
• SMILES: c1(c(C)cc(C)cc1[C@@H](C)[NH2+][C@H](C(C)C)c1ccccc1)O.[Cl-]
• Title of publication: <i>N</i>-[(<i>R</i>)-1-(2-Hydroxy-3,5-dimethylphenyl)ethyl]-<i>N</i>-[(<i>R</i>)-2-methyl-1-phenylpropyl]ammonium chloride
• Authors of publication: Guang-You Zhang; Jin-Yan Zhao; Xiang-Bo Wang; Wan-Hui Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1543 - o1545
• a: 9.0404 ± 0.0012 Å
• b: 11.7373 ± 0.0015 Å
• c: 18.768 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1991.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes