Information card for entry 1507049

Structure parameters

• Chemical name: (R)-1-(2'-Methylphenyl)ethanol (1S,2R)-2-amino-1,2-diphenylethanol benzoic acid
• Formula: C30 H33 N O4
• Calculated formula: C30 H33 N O4
• SMILES: O[C@@H](c1ccccc1C)C.O[C@@H](c1ccccc1)[C@H]([NH3+])c1ccccc1.[O-]C(=O)c1ccccc1
• Title of publication: Supramolecular architecture consisting of an enantiopure amine and an achiral carboxylic acid: application to the enantioseparation of racemic alcohols.
• Authors of publication: Kobayashi, Yuka; Kodama, Koichi; Saigo, Kazuhiko
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 2941 - 2944
• a: 14.167 ± 0.003 Å
• b: 6.0636 ± 0.0011 Å
• c: 15.534 ± 0.003 Å
• α: 90°
• β: 101.632 ± 0.008°
• γ: 90°
• Cell volume: 1307 ± 0.4 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No