Information card for entry 2229130

Structure parameters

• Chemical name: <i>rac</i>-Ethyl 2-amino-3-hydroxy-3-[4-(methylsulfonyl)phenyl]propanoate
• Formula: C12 H17 N O5 S
• Calculated formula: C12 H17 N O5 S
• SMILES: S(=O)(=O)(c1ccc(cc1)[C@@H](O)[C@H](N)C(=O)OCC)C.S(=O)(=O)(c1ccc(cc1)[C@H](O)[C@@H](N)C(=O)OCC)C
• Title of publication: <i>rac</i>-Ethyl 2-amino-3-hydroxy-3-[4-(methylsulfonyl)phenyl]propanoate
• Authors of publication: Hu, Hao; Chen, Yue-Hu; Qian, Shao-Song; Kang, Shou-Kai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o258
• a: 4.8123 ± 0.0011 Å
• b: 11.382 ± 0.003 Å
• c: 12.637 ± 0.003 Å
• α: 94.952 ± 0.004°
• β: 100.53 ± 0.004°
• γ: 94.298 ± 0.004°
• Cell volume: 675.1 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes