Information card for entry 2231757

Structure parameters

• Chemical name: 4-(5,3'-Dimethyl-5'-oxo-2-phenyl-2',5'-dihydro-2<i>H</i>-[3,4']bipyrazol-1'- yl)benzenesulfonamide monohydrate
• Formula: C20 H21 N5 O4 S
• Calculated formula: C20 H21 N5 O4 S
• SMILES: S(=O)(=O)(N)c1ccc(n2[nH]c(C)c(c3n(nc(C)c3)c3ccccc3)c2=O)cc1.O
• Title of publication: 4-(5,3'-Dimethyl-5'-oxo-2-phenyl-2',5'-dihydro-2<i>H</i>-[3,4']bipyrazol-1'-yl)benzenesulfonamide monohydrate
• Authors of publication: Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Faidallah, Hassan M.; Alamry, Khalid A.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2474
• a: 11.157 ± 0.0005 Å
• b: 12.3305 ± 0.0005 Å
• c: 14.9228 ± 0.0005 Å
• α: 90°
• β: 107.142 ± 0.004°
• γ: 90°
• Cell volume: 1961.75 ± 0.14 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: 0.0721
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes