Information card for entry 4513271

Structure parameters

• Common name: Sulfamethizole-4-aminobenzoicacid cocrystal
• Chemical name: 4-Amino-N-methyl-3H-1,3,4-thiadiazol-2-ylidene-benzenesulfonamide-4-Aminobenzoicacid
• Formula: C16 H17 N5 O4 S2
• Calculated formula: C16 H17 N5 O4 S2
• SMILES: S(=O)(=O)(N=c1sc(n[nH]1)C)c1ccc(cc1)N.O=C(O)c1ccc(cc1)N
• 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: 9.2097 ± 0.0003 Å
• b: 10.8241 ± 0.0005 Å
• c: 18.291 ± 0.0007 Å
• α: 90°
• β: 101.645 ± 0.003°
• γ: 90°
• Cell volume: 1785.84 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No