Information card for entry 4513272

Structure parameters

• Common name: Sulfamethizole-vanillic acid cocrystal
• Chemical name: 4-Amino-N-methyl-3H-1,3,4-thiadiazol-2-ylidene-benzenesulfonamide-3-methoxy-4-hydroxy-benzoicacid
• Formula: C17 H18 N4 O6 S2
• Calculated formula: C17 H18 N4 O6 S2
• SMILES: S(=O)(=O)(N=c1sc(n[nH]1)C)c1ccc(N)cc1.OC(=O)c1ccc(O)c(OC)c1
• Title of publication: Novel Synthons in Sulfamethizole Cocrystals: Structure‒Property Relations and Solubility
• Authors of publication: Suresh, Kuthuru; Minkov, Vasily S.; Namila, Kranthi Kumar; Derevyannikova, Elizaveta; Losev, Evgeniy; Nangia, Ashwini; Boldyreva, Elena V.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 3498
• a: 8.1263 ± 0.0005 Å
• b: 19.7763 ± 0.0007 Å
• c: 12.0584 ± 0.0007 Å
• α: 90°
• β: 109.396 ± 0.004°
• γ: 90°
• Cell volume: 1827.9 ± 0.17 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: 0.036
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No