Information card for entry 7112632

Structure parameters

• Common name: 4-methyl-N-(phenylcarbamothioyl)benzenesulfonamide
• Formula: C14 H14 N2 O2 S2
• Calculated formula: C14 H14 N2 O2 S2
• SMILES: c1(ccc(cc1)S(=O)(=O)NC(=S)Nc1ccccc1)C
• Title of publication: Mechanosynthesis of pharmaceutically relevant sulfonyl-(thio)ureas
• Authors of publication: Davin Tan; Vjekoslav Strukil; Cristina Mottillo; Tomislav Friscic
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5248
• a: 7.557 ± 0.004 Å
• b: 9.922 ± 0.005 Å
• c: 11.266 ± 0.006 Å
• α: 106.421 ± 0.006°
• β: 103.828 ± 0.006°
• γ: 98.312 ± 0.006°
• Cell volume: 766.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1013
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No