Information card for entry 2210618

Structure parameters

• Common name: N4-acetyl-sulfamerazine
• Chemical name: 4-acetamido-N-[4-methyl-2-pyrimidinyl]benzene-sulfonamide
• Formula: C13 H14 N4 O3 S
• Calculated formula: C13 H14 N4 O3 S
• SMILES: S(=O)(=O)(Nc1nccc(n1)C)c1ccc(NC(=O)C)cc1
• Title of publication: <i>N</i>^4^-Acetylsulfamerazine
• Authors of publication: Yuchuan Gong; Lu, Enxian; Zhang, Yuegang; Young Jr., Victor G.; Grant, David J.W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4245 - o4246
• a: 12.2826 ± 0.0014 Å
• b: 9.2479 ± 0.0011 Å
• c: 26.01 ± 0.003 Å
• α: 90°
• β: 95.61 ± 0.002°
• γ: 90°
• Cell volume: 2940.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes