Information card for entry 1513134

Structure parameters

• Chemical name: N-(6-amino-1-(3-chlorophenyl)-5-cyano-3-phenylpyridin-2(1H)-ylidene)-4-methylbenzenesulfonamide
• Formula: C29 H27 Cl N4 O3 S
• Calculated formula: C29 H27 Cl N4 O3 S
• SMILES: S(=O)(=O)(N=c1n(c(N)c(cc1c1ccccc1)C#N)c1cc(Cl)ccc1)c1ccc(cc1)C.O1CCCC1
• Title of publication: Copper-Catalyzed Three-Component Reaction: Solvent-Controlled Regioselective Synthesis of 4-Amino- and 6-Amino-2-iminopyridines.
• Authors of publication: Zhou, Fenguo; Liu, Xu; Zhang, Ning; Liang, Yongjiu; Zhang, Rui; Xin, Xiaoqing; Dong, Dewen
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 5786 - 5789
• a: 11.8463 ± 0.001 Å
• b: 13.189 ± 0.0011 Å
• c: 17.3532 ± 0.0014 Å
• α: 90°
• β: 91.8 ± 0.002°
• γ: 90°
• Cell volume: 2709.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1255
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.2491
• Weighted residual factors for all reflections included in the refinement: 0.2733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No