Information card for entry 4500821

Structure parameters

• Formula: C19 H21 N5 O3 S
• Calculated formula: C19 H21 N5 O3 S
• SMILES: S(=O)(=O)(N=c1[nH]c(cc(n1)C)C)c1ccc(N)cc1.O=C(N)c1ccccc1
• Title of publication: Co-Crystals of Sulfamethazine with Some Carboxylic Acids and Amides: Co-Former Assisted Tautomerism in an Active Pharmaceutical Ingredient and Hydrogen Bond Competition Study
• Authors of publication: Ghosh, Soumyajit; Bag, Partha Pratim; Reddy, C. Malla
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 3489
• a: 8.4321 ± 0.0007 Å
• b: 12.969 ± 0.0011 Å
• c: 17.5247 ± 0.0016 Å
• α: 90°
• β: 94.2 ± 0.006°
• γ: 90°
• Cell volume: 1911.3 ± 0.3 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: 0.0966
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.2174
• Weighted residual factors for all reflections included in the refinement: 0.2253
• 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