Information card for entry 2217867

Structure parameters

• Chemical name: 4-Bromo-2-((<i>E</i>)-{4-[(3,4-dimethylisoxazol-5- yl)sulfamoyl]phenyl}iminiomethyl)phenolate
• Formula: C18 H16 Br N3 O4 S
• Calculated formula: C18 H16 Br N3 O4 S
• SMILES: Brc1ccc([O-])c(c1)/C=[NH+]/c1ccc(S(=O)(=O)Nc2onc(c2C)C)cc1
• Title of publication: 4-Bromo-2-((<i>E</i>)-{4-[(3,4-dimethylisoxazol-5-yl)sulfamoyl]phenyl}iminiomethyl)phenolate
• Authors of publication: Tahir, M. Nawaz; Chohan, Zahid H.; Shad, Hazoor A.; Khan, Islam Ullah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o720
• a: 15.3846 ± 0.001 Å
• b: 7.2235 ± 0.0005 Å
• c: 16.552 ± 0.0011 Å
• α: 90°
• β: 93.201 ± 0.004°
• γ: 90°
• Cell volume: 1836.6 ± 0.2 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 significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKαradiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes