Information card for entry 2229703

Structure parameters

• Chemical name: 4-{[4-(3,5-Dimethoxybenzamido)phenyl]sulfanyl}-<i>N</i>-methylpyridine- 2-carboxamide
• Formula: C22 H21 N3 O4 S
• Calculated formula: C22 H21 N3 O4 S
• SMILES: COc1cc(OC)cc(c1)C(=O)Nc1ccc(cc1)Sc1ccnc(c1)C(=O)NC
• Title of publication: 4-{[4-(3,5-Dimethoxybenzamido)phenyl]sulfanyl}-<i>N</i>-methylpyridine-2-carboxamide
• Authors of publication: Huang, Ting-Ting; Meng, Na-Na; Qing, Xiao-Yu; Yu, Luo-Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o856
• a: 11.1165 ± 0.0005 Å
• b: 13.5678 ± 0.0006 Å
• c: 15.3183 ± 0.0006 Å
• α: 102.723 ± 0.004°
• β: 105.949 ± 0.004°
• γ: 90.975 ± 0.004°
• Cell volume: 2159.51 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes