Information card for entry 4033295

Structure parameters

• Formula: C19 H14 N2 O2 S
• Calculated formula: C19 H14 N2 O2 S
• SMILES: c1cccc2n1c(c(c1ccccc1)n2)S(=O)(=O)c1ccccc1
• Title of publication: Iodine-Mediated Difunctionalization of Imidazopyridines with Sodium Sulfinates: Synthesis of Sulfones and Sulfides.
• Authors of publication: Guo, Yu-Jing; Lu, Shuai; Tian, Lu-Lu; Huang, En-Ling; Hao, Xin-Qi; Zhu, Xinju; Shao, Tian; Song, Mao-Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 14.4718 ± 0.0007 Å
• b: 10.0431 ± 0.0002 Å
• c: 23.5998 ± 0.0012 Å
• α: 90°
• β: 104.043 ± 0.005°
• γ: 90°
• Cell volume: 3327.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No