Information card for entry 7112633

Structure parameters

• Common name: 5-chloro-2-methoxy-N-(4-sulfamoylphenethyl_benzamide
• Formula: C16 H17 Cl N2 O4 S
• Calculated formula: C16 H17 Cl N2 O4 S
• SMILES: c1cc(ccc1S(=O)(=O)N)CCNC(=O)c1c(ccc(c1)Cl)OC
• 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: 9.634 ± 0.002 Å
• b: 10.046 ± 0.002 Å
• c: 10.667 ± 0.002 Å
• α: 64.209 ± 0.003°
• β: 69.198 ± 0.002°
• γ: 72.313 ± 0.002°
• Cell volume: 855.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No