Information card for entry 4031929

Structure parameters

• Formula: C24 H17 Cl2 I N4 O3 S
• Calculated formula: C24 H17 Cl2 I N4 O3 S
• SMILES: Clc1ccc(C(=C\2C(C(=O)N(S(=O)(=O)c3ccc(Cl)cc3)c3c2cccc3)(CN=N#N)C)\I)cc1
• Title of publication: Metal-Free Radical Haloazidation of Benzene-Tethered 1,7-Enynes Leading to Polyfunctionalized 3,4-Dihydroquinolin-2(1H)-ones.
• Authors of publication: Wang, Ai-Fang; Zhu, Yi-Long; Wang, Shu-Liang; Hao, Wen-Juan; Li, Guigen; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 3
• Pages of publication: 1099 - 1105
• a: 8.087 ± 0.0008 Å
• b: 9.6789 ± 0.0009 Å
• c: 16.5891 ± 0.0015 Å
• α: 90.513 ± 0.001°
• β: 103.315 ± 0.002°
• γ: 92.59 ± 0.001°
• Cell volume: 1262 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No