Information card for entry 2217816

Structure parameters

• Chemical name: 4-Chloro-2-[(E)-({4-[N-(3,4-dimethylisoxazol-5- yl)sulfamoyl]phenyl}iminio)methyl]phenolate
• Formula: C18 H16 Cl N3 O4 S
• Calculated formula: C18 H16 Cl N3 O4 S
• SMILES: Clc1ccc([O-])c(c1)/C=[NH+]/c1ccc(S(=O)(=O)Nc2onc(c2C)C)cc1
• Title of publication: 4-Chloro-2-[(<i>E</i>)-({4-[<i>N</i>-(3,4-dimethylisoxazol-5-yl)sulfamoyl]phenyl}iminio)methyl]phenolate
• Authors of publication: Shad, Hazoor A.; Chohan, Zahid H.; Tahir, M. Nawaz; Khan, Islam Ullah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o635
• a: 15.1871 ± 0.0006 Å
• b: 7.2555 ± 0.0003 Å
• c: 16.6267 ± 0.0007 Å
• α: 90°
• β: 94.081 ± 0.002°
• γ: 90°
• Cell volume: 1827.45 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes