Information card for entry 2202794

Structure parameters

• Chemical name: 1,3-Bis(4-fluorobenzenesulfonyl)-5-methylene-1,2,3,4,5,6-hexahydropyrimidine
• Formula: C17 H16 F2 N2 O4 S2
• Calculated formula: C17 H16 F2 N2 O4 S2
• SMILES: S(=O)(=O)(N1CN(S(=O)(=O)c2ccc(F)cc2)CC(=C)C1)c1ccc(cc1)F
• Title of publication: 1,3-Bis(4-fluorobenzenesulfonyl)-5-methylene-1,2,3,4,5,6-hexahydropyrimidine
• Authors of publication: Gilardi, Richard; Dave, Paritosh R; Evans, Robin N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1286 - o1287
• a: 13.8591 ± 0.0002 Å
• b: 10.8218 ± 0.0001 Å
• c: 13.8946 ± 0.0002 Å
• α: 90°
• β: 114.751 ± 0.001°
• γ: 90°
• Cell volume: 1892.48 ± 0.05 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes