Information card for entry 2209248

Structure parameters

• Chemical name: (S)-2-Hydroxy-2-phenylacetic acid‒(R)-2-aminobutanoic acid‒water (1/1/2)
• Formula: C12 H18 N O5.5
• Calculated formula: C6 H9 N0.5 O2.75
• SMILES: [O-]C(=O)[C@H]([NH3+])CC.O=C(O)[C@@H](O)c1ccccc1.O
• Title of publication: (<i>S</i>)-2-Hydroxy-2-phenylacetic acid‒(<i>R</i>)-2-aminobutanoic acid‒water (1/1/0.5)
• Authors of publication: Ming-Yu Teng; Jie Sun; Chun-An Ma; Qing-Bao Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2454 - o2456
• a: 6.0017 ± 0.0007 Å
• b: 8.4357 ± 0.0009 Å
• c: 26.733 ± 0.003 Å
• α: 90°
• β: 94.614 ± 0.002°
• γ: 90°
• Cell volume: 1349.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes