Information card for entry 2218369

Structure parameters

• Common name: (2R,3S)-2-ammonio-3-hydroxy-3-(4-nitrophenyl)propanoic acid chloride monohydrate
• Chemical name: (2<i>R</i>,3<i>S</i>)-2-Ammonio-3-hydroxy-3-(4-nitrophenyl)propanoic acid chloride monohydrate
• Formula: C9 H13 Cl N2 O6
• Calculated formula: C9 H13 Cl N2 O6
• SMILES: [Cl-].C(=O)([C@@H]([C@H](c1ccc(cc1)N(=O)=O)O)[NH3+])O.O
• Title of publication: (2<i>R</i>,3<i>S</i>)-2-Ammonio-3-hydroxy-3-(4-nitrophenyl)propanoic acid chloride monohydrate
• Authors of publication: Gaumet, Vincent; Weber, Valérie; Zaitsev, Valery P.; Madesclaire, Michel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1003 - o1004
• a: 8.1286 ± 0.0017 Å
• b: 5.056 ± 0.003 Å
• c: 15.848 ± 0.003 Å
• α: 90°
• β: 104.626 ± 0.017°
• γ: 90°
• Cell volume: 630.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes