Information card for entry 2213568

Structure parameters

• Chemical name: Methyl 2-(4-methylphenylsulfonamido)-3-phenylpropanoate
• Formula: C17 H19 N O4 S
• Calculated formula: C17 H19 N O4 S
• SMILES: S(=O)(=O)(N[C@@H](Cc1ccccc1)C(=O)OC)c1ccc(C)cc1
• Title of publication: Methyl 2-(4-methylphenylsulfonamido)-3-phenylpropanoate
• Authors of publication: Ping Yin; Mao-Lin Hu; Jing Xiong; Xiao-Wei Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2707 - o2707
• a: 7.5812 ± 0.0004 Å
• b: 11.6107 ± 0.0007 Å
• c: 37.659 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3314.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0824
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes