Information card for entry 4037115

Structure parameters

• Formula: C16 H15 N O2 S
• Calculated formula: C16 H15 N O2 S
• SMILES: c1cccc2c1c(c[nH]2)CS(=O)(=O)c1ccc(cc1)C
• 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: 11.0146 ± 0.0006 Å
• b: 14.8262 ± 0.0006 Å
• c: 18.3192 ± 0.001 Å
• α: 78.356 ± 0.004°
• β: 88.04 ± 0.005°
• γ: 83.47 ± 0.004°
• Cell volume: 2910.8 ± 0.3 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: 0.0698
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No