Information card for entry 2018672

Structure parameters

• Common name: (<i>S</i>)-1-phenylethanaminium (<i>R</i>)-thiomalate
• Chemical name: (<i>S</i>)-1-phenylethanaminium (<i>R</i>)-3-carboxy-2-sulfanylpropanoate
• Formula: C12 H17 N O4 S
• Calculated formula: C12 H17 N O4 S
• SMILES: S[C@H](CC(=O)O)C(=O)[O-].[NH3+][C@@H](C)c1ccccc1
• Title of publication: An optically resolved crystal of thiomalate: (<i>S</i>)-1-phenylethanaminium (<i>R</i>)-thiomalate
• Authors of publication: Igawa, Kosuke; Yoshinari, Nobuto; Konno, Takumi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o332 - o334
• a: 9.0547 ± 0.0007 Å
• b: 8.2304 ± 0.0005 Å
• c: 9.3016 ± 0.0007 Å
• α: 90°
• β: 92.76 ± 0.002°
• γ: 90°
• Cell volume: 692.39 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes