Information card for entry 2103496

Structure parameters

• Common name: (S-PEA)(S-LA)H2O
• Chemical name: S-1-Phenylethylammonium S-Lactate Monohydrate
• Formula: C11 H19 N O4
• Calculated formula: C11 H19 N O4
• SMILES: [O-]C(=O)[C@@H](O)C.[NH3+][C@@H](C)c1ccccc1.O
• Title of publication: Diastereomeric salts of lactic acid and 1-phenylethylamine, their structures and relative stabilities
• Authors of publication: Langkilde, Annette; Oddershede, Jette; Larsen, Sine
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: 1044 - 1050
• a: 8.0795 ± 0.0018 Å
• b: 5.8794 ± 0.0009 Å
• c: 12.852 ± 0.002 Å
• α: 90°
• β: 94.53 ± 0.02°
• γ: 90°
• Cell volume: 608.6 ± 0.19 ų
• Cell temperature: 122 ± 0.5 K
• Ambient diffraction temperature: 122 ± 0.5 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: 0.0274
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes