Information card for entry 4037114

Structure parameters

• Formula: C22 H20 Cl2 N2 O2 S
• Calculated formula: C22 H20 Cl2 N2 O2 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)Cc1n2c(nc1c1ccccc1)cccc2.ClCCl
• Title of publication: Reactivity of p-Toluenesulfonylmethyl Isocyanide: Iron-Involved C-H Tosylmethylation of Imidazopyridines in Nontoxic Media.
• Authors of publication: Lu, Shuai; Zhu, Xinju; Li, Ke; Guo, Yu-Jing; Wang, Meng-Dan; Zhao, Xue-Mei; Hao, Xin-Qi; Song, Mao-Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 18
• Pages of publication: 8370 - 8377
• a: 12.896 ± 0.004 Å
• b: 12.521 ± 0.003 Å
• c: 13.524 ± 0.004 Å
• α: 90°
• β: 91.004 ± 0.01°
• γ: 90°
• Cell volume: 2183.4 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1335
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2129
• Weighted residual factors for all reflections included in the refinement: 0.2338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.343
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No