Information card for entry 4035894

Structure parameters

• Formula: C13 H10 I N O S
• Calculated formula: C13 H10 I N O S
• SMILES: Ic1cc2c3c(S(=O)(=Nc2cc1)C)cccc3
• Title of publication: One-Pot Synthesis of Iodo-Dibenzothiazines from 2-Biaryl Sulfides.
• Authors of publication: Ma, Yan-Na; Bian, Yajing; Liu, Xin; Zhang, Jie; Chen, Xuenian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 1
• Pages of publication: 450 - 457
• a: 5.0756 ± 0.0001 Å
• b: 16.2147 ± 0.0003 Å
• c: 15.4288 ± 0.0002 Å
• α: 90°
• β: 96.518 ± 0.002°
• γ: 90°
• Cell volume: 1261.57 ± 0.04 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: 0.0455
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No