Information card for entry 2228314

Structure parameters

• Chemical name: (2<i>R</i>,3<i>S</i>)-Methyl 2-hydroxy-3-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• Formula: C17 H19 N O5 S
• Calculated formula: C17 H19 N O5 S
• SMILES: COC(=O)[C@@H]([C@H](c1ccccc1)NS(=O)(=O)c1ccc(C)cc1)O.COC(=O)[C@H]([C@@H](c1ccccc1)NS(=O)(=O)c1ccc(C)cc1)O
• Title of publication: (2<i>R</i>,3<i>S</i>)-Methyl 2-hydroxy-3-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• Authors of publication: Fadlalla, Mohamed I.; Friedrich, Holger B.; Maguire, Glenn E. M.; Omondi, Bernard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3279 - o3280
• a: 10.4053 ± 0.0008 Å
• b: 5.4655 ± 0.0004 Å
• c: 29.3768 ± 0.0019 Å
• α: 90°
• β: 105.386 ± 0.003°
• γ: 90°
• Cell volume: 1610.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes