Information card for entry 2018179

Structure parameters

• Chemical name: 4-amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide 4-amino-<i>N</i>-(4,6-dimethyl-1,2-dihydropyrimidin-2-ylidene)benzenesulfonamide 1,3-dimethyl-7<i>H</i>-purine-2,6-dione
• Formula: C31 H36 N12 O6 S2
• Calculated formula: C31 H36 N12 O6 S2
• Title of publication: A 2:1 sulfamethazine‒theophylline cocrystal exhibiting two tautomers of sulfamethazine
• Authors of publication: Lu, Jie; Cruz-Cabeza, Aurora J.; Rohani, Sohrab; Jennings, Michael C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o306 - o309
• a: 15.8827 ± 0.0006 Å
• b: 8.1004 ± 0.0003 Å
• c: 27.7913 ± 0.001 Å
• α: 90°
• β: 91.835 ± 0.002°
• γ: 90°
• Cell volume: 3573.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes