Information card for entry 1547411

Structure parameters

• Common name: Sulfamerazine
• Chemical name: 4-amino-N-(4-methylpyrimidin-2-yl)
• Formula: C11 H12 N4 O2 S
• Calculated formula: C12.5714 H13.7143 N4.57143 O2.28571 S1.14286
• SMILES: S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N)cc1
• Title of publication: Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics
• Authors of publication: Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben
• Journal of publication: Molecular Pharmaceutics
• Year of publication: 2015
• Journal volume: 12
• Pages of publication: 3735 - 3748
• a: 14.4899 ± 0.0005 Å
• b: 8.2086 ± 0.0004 Å
• c: 21.9106 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2606.09 ± 0.19 ų
• Cell temperature: 250 ± 0.2 K
• Ambient diffraction temperature: 250 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No