Information card for entry 7112634

Structure parameters

• Common name: 4-chloro-N-(cyclohexylcarbamoyl)benzenesulfonamide
• Formula: C13 H17 Cl N2 O3 S
• Calculated formula: C13 H17 Cl N2 O3 S
• SMILES: c1(ccc(cc1)Cl)S(=O)(=O)NC(=O)NC1CCCCC1
• 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: 9.3333 ± 0.0008 Å
• b: 16.0646 ± 0.0014 Å
• c: 19.6441 ± 0.0017 Å
• α: 90°
• β: 97.58 ± 0.001°
• γ: 90°
• Cell volume: 2919.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No