Information card for entry 2230921

Structure parameters

• Common name: 3,5-Dimethyl-1-(4-sulfamidophenyl)-7-oxothiazol[4,5-d]pyradazine
• Chemical name: 4-(2,7-dimethyl-4-oxo-1,3-thiazolo[4,5-<i>d</i>]pyridazin- 5-yl)benzenesulfonamide
• Formula: C13 H12 N4 O3 S2
• Calculated formula: C13 H12 N4 O3 S2
• SMILES: s1c(C)nc2c1c(nn(c2=O)c1ccc(S(=O)(=O)N)cc1)C
• Title of publication: 4-(2,7-Dimethyl-4-oxo-1,3-thiazolo[4,5-<i>d</i>]pyridazin-5-yl)benzenesulfonamide
• Authors of publication: Asiri, Abdullah M.; Faidallah, Hassan M.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1665
• a: 12.6048 ± 0.001 Å
• b: 13.2273 ± 0.001 Å
• c: 8.9703 ± 0.0007 Å
• α: 90°
• β: 102.242 ± 0.001°
• γ: 90°
• Cell volume: 1461.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0406
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes