Information card for entry 2240671

Structure parameters

• Chemical name: (2<i>S</i>)-3-Methyl-2-[(naphthalen-1-ylsulfonyl)amino]butanoic acid
• Formula: C15 H17 N O4 S
• Calculated formula: C15 H17 N O4 S
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)C(C)C)c1cccc2c1cccc2
• Title of publication: Crystal structure of (2<i>S</i>)-3-methyl-2-[(naphthalen-1-ylsulfonyl)amino]butanoic acid
• Authors of publication: Danish, Muhammad; Tahir, Muhammad Nawaz; Jabeen, Nabila; Raza, Muhammad Asam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o308
• a: 5.5006 ± 0.0003 Å
• b: 13.7638 ± 0.0008 Å
• c: 20.2148 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1530.45 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes