Information card for entry 4037255

Structure parameters

• Formula: C22 H16 Cl N O3 S
• Calculated formula: C22 H16 Cl N O3 S
• SMILES: S(=O)(=O)(C1C(=O)c2c(NC=1c1ccc(Cl)cc1)cccc2)c1ccc(cc1)C
• Title of publication: Metal-Free Radical Oxidative Cyclization of o-Azidoaryl Acetylenic Ketones with Sulfinic Acids To Access Sulfone-Containing 4-Quinolones.
• Authors of publication: Zhou, Nengneng; Yan, Zhongfei; Zhang, Honglin; Wu, Zhongkai; Zhu, Chengjian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 24
• Pages of publication: 12181 - 12188
• a: 13.0925 ± 0.0019 Å
• b: 22.517 ± 0.003 Å
• c: 13.722 ± 0.002 Å
• α: 90°
• β: 111.181 ± 0.005°
• γ: 90°
• Cell volume: 3772 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.092
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No