Information card for entry 7244681

Structure parameters

• Formula: C20 H22 N6 O7 S
• Calculated formula: C20 H22 N6 O7 S
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1ccc(NC(=O)Nc2ccc(N(=O)=O)cc2)cc1.O=CN(C)C
• Title of publication: Polymorphic Solvates, Ionic-cocrystals and C-N Bond Formation to Form Ionic Cocrystal In Sulfamethoxazole and Sulfathiazole Derived Urea
• Authors of publication: Baruah, Jubaraj Bikash; Nath, Jitendra
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 5.4023 ± 0.0008 Å
• b: 23.533 ± 0.004 Å
• c: 18.032 ± 0.003 Å
• α: 90°
• β: 93.805 ± 0.006°
• γ: 90°
• Cell volume: 2287.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No