Information card for entry 7244683

Structure parameters

• Formula: C18 H19 N5 O6 S3
• Calculated formula: C18 H19 N5 O6 S3
• SMILES: S(=O)(=O)(N=C1SC=CN1)c1ccc(NC(=O)Nc2ccc(N(=O)=O)cc2)cc1.S(=O)(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: 25.35 ± 0.05 Å
• b: 5.0173 ± 0.0008 Å
• c: 17.801 ± 0.008 Å
• α: 90°
• β: 105.4 ± 0.11°
• γ: 90°
• Cell volume: 2183 ± 5 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: 0.1484
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.2107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No