Information card for entry 2012974

Structure parameters

• Chemical name: (R)-mandelic acid (S)-alanine hemihydrate
• Formula: C11 H16 N O5.5
• Calculated formula: C11 H16 N O5.5
• SMILES: OC(=O)[C@H](O)c1ccccc1.[O-]C(=O)[C@@H]([NH3+])C.O
• Title of publication: (<i>R</i>)-Mandelic acid (<i>S</i>)-alanine hemihydrate
• Authors of publication: Hu, Zi-Qiang; Xu, Duan-Jun; Xu, Yuan-Zhi; Wu, Jing-Yun; Chiang, Michael Y.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o612 - o614
• a: 6.0193 ± 0.0011 Å
• b: 8.2285 ± 0.001 Å
• c: 12.5811 ± 0.0011 Å
• α: 82.545 ± 0.009°
• β: 86 ± 0.014°
• γ: 89.752 ± 0.013°
• Cell volume: 616.36 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes