Information card for entry 2015501

Structure parameters

• Chemical name: (R)-N-[(R)-1-(2-Hydroxy-5-methylphenyl)-2-phenylethyl]-2-methyl-1- phenylpropylammonium chloride
• Formula: C25 H30 Cl N O
• Calculated formula: C25 H30 Cl N O
• SMILES: c1(ccc(C)cc1[C@@H](Cc1ccccc1)[NH2+][C@H](C(C)C)c1ccccc1)O.[Cl-]
• Title of publication: (<i>R</i>)-<i>N</i>-[(<i>R</i>)-1-(2-Hydroxy-5-methylphenyl)-2-phenylethyl]-2-methyl-1-phenylpropylammonium chloride
• Authors of publication: Guang-You Zhang; Wan-Hui Wang; Jin-Yan Zhao; Xiang-Bo Wang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o534 - o536
• a: 9.964 ± 0.002 Å
• b: 11.565 ± 0.002 Å
• c: 19.882 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2291.1 ± 0.8 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: 0.09
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes