Information card for entry 2234731

Structure parameters

• Chemical name: Cyanomethyl 4-(4-methylbenzenesulfonamido)benzoate
• Formula: C16 H14 N2 O4 S
• Calculated formula: C16 H14 N2 O4 S
• SMILES: S(=O)(=O)(Nc1ccc(cc1)C(=O)OCC#N)c1ccc(C)cc1
• Title of publication: Cyanomethyl 4-(4-methylbenzenesulfonamido)benzoate
• Authors of publication: Mustafa, Ghulam; Akkurt, Mehmet; Khan, Islam Ullah; Muhmood, Tahir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1488
• a: 5.936 ± 0.0003 Å
• b: 8.1992 ± 0.0004 Å
• c: 15.9068 ± 0.0008 Å
• α: 90°
• β: 91.222 ± 0.003°
• γ: 90°
• Cell volume: 774.02 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0707
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes