Information card for entry 2217521

Structure parameters

• Chemical name: (S)-1-hydroxypropan-2-aminium (2R,3R)-3-carboxy -2,3-dihydroxypropanoate monohydrate
• Formula: C7 H17 N O8
• Calculated formula: C7 H17 N O8
• SMILES: OC[C@@H]([NH3+])C.[O-]C(=O)[C@H](O)[C@@H](O)C(=O)O.O
• Title of publication: (<i>S</i>)-1-Hydroxypropan-2-aminium (2<i>R</i>,3<i>R</i>)-3-carboxy-2,3-dihydroxypropanoate monohydrate
• Authors of publication: Xin-Yu Tang; Xi-Long Yan; Ping Zhang; Ling Qin; Yueguang Yin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o422 - o422
• a: 7.533 ± 0.002 Å
• b: 7.701 ± 0.002 Å
• c: 19.288 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1118.9 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes