Information card for entry 2213816

Structure parameters

• Chemical name: 2-(4,6-Dimethoxypyrimidine-2-ylsulfanyl)-N-(3-nitrophenyl)benzamide
• Formula: C19 H16 N4 O5 S
• Calculated formula: C19 H16 N4 O5 S
• SMILES: S(c1ccccc1C(=O)Nc1cccc(N(=O)=O)c1)c1nc(OC)cc(OC)n1
• Title of publication: 2-(4,6-Dimethoxypyrimidine-2-ylsulfanyl)-<i>N</i>-(3-nitrophenyl)benzamide
• Authors of publication: Bin Mao; Jing Lv; Jun Wu; Qing-sen Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2930 - o2930
• a: 18.3554 ± 0.0009 Å
• b: 12.3477 ± 0.0006 Å
• c: 8.4209 ± 0.0005 Å
• α: 90°
• β: 91.0467 ± 0.0017°
• γ: 90°
• Cell volume: 1908.25 ± 0.17 ų
• Cell temperature: 298 ± 1 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes