Information card for entry 1547430

Structure parameters

• Common name: Sulfamerazine
• Chemical name: 4-amino-N-(4-methylpyrimidin-2-yl)
• Formula: C11 H12 N4 O2 S
• Calculated formula: C11 H12 N4 O2 S
• 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: 9.0963 ± 0.0002 Å
• b: 11.5574 ± 0.0003 Å
• c: 22.8612 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2403.39 ± 0.11 ų
• Cell temperature: 174.9 ± 0.3 K
• Ambient diffraction temperature: 174.9 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No