Information card for entry 4500820

Structure parameters

• Formula: C23 H22 N4 O5 S
• Calculated formula: C23 H22 N4 O5 S
• SMILES: S(=O)(=O)(Nc1nc(C)cc(n1)C)c1ccc(N)cc1.O=C(O)c1c(O)c2ccccc2cc1
• 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: 12.1076 ± 0.0008 Å
• b: 13.5903 ± 0.0009 Å
• c: 14.7508 ± 0.001 Å
• α: 77.756 ± 0.001°
• β: 66.198 ± 0.001°
• γ: 85.237 ± 0.001°
• Cell volume: 2170.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No