Information card for entry 4500825

Structure parameters

• Formula: C23 H22 N4 O5 S
• Calculated formula: C23 H22 N4 O5 S
• SMILES: S(=O)(=O)(N=c1nc(cc([nH]1)C)C)c1ccc(N)cc1.O=C(O)c1c(O)cc2ccccc2c1
• 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: 6.7701 ± 0.0004 Å
• b: 16.6846 ± 0.0011 Å
• c: 18.9656 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2142.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No