Information card for entry 2311510

Structure parameters

• Common name: (1S,2R)-(+)-2-Amino-1,2-diphenylethanol, L-(S)-Aspartic acid, monohydrate
• Chemical name: (1<i>S</i>,2<i>R</i>)-2-Hydroxy-1,2-diphenylethan-1-aminium (<i>S</i>)-2-azaniumylbutanedioate monohydrate
• Formula: C18 H24 N2 O6
• Calculated formula: C18 H24 N2 O6
• SMILES: C(=O)([C@H](CC(=O)[O-])[NH3+])[O-].[C@H]([C@H](c1ccccc1)[NH3+])(c1ccccc1)O.O
• Title of publication: Crystal structure of (1<i>S</i>,2<i>R</i>)-2-hy-droxy-1,2-di-phenyl-ethan-1-aminium (<i>S</i>)-2-aza-niumyl-butane-dioate monohydrate.
• Authors of publication: Fujii, Isao
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1827 - 1830
• a: 18.31 ± 0.008 Å
• b: 5.2661 ± 0.001 Å
• c: 9.2792 ± 0.001 Å
• α: 90°
• β: 96.07 ± 0.004°
• γ: 90°
• Cell volume: 889.7 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 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 all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No