Information card for entry 2236247

Structure parameters

• Chemical name: 2-[(<i>E</i>)-({4-[(4,6-Dimethylpyrimidin-2-yl)sulfamoyl]phenyl}iminio)methyl]- 6-hydroxyphenolate
• Formula: C19 H18 N4 O4 S
• Calculated formula: C19 H18 N4 O4 S
• SMILES: S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(/[NH+]=C/c2c([O-])c(O)ccc2)cc1
• Title of publication: 2-[(<i>E</i>)-({4-[(4,6-Dimethylpyrimidin-2-yl)sulfamoyl]phenyl}iminio)methyl]-6-hydroxyphenolate
• Authors of publication: Tahir, M. Nawaz; Khan, Abdul Haleem; Iqbal, Mohammad S.; Shad, Hazoor Ahmad; Yaqub, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2687
• a: 24.7506 ± 0.0012 Å
• b: 12.1689 ± 0.0006 Å
• c: 12.8408 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3867.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1411
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes