Information card for entry 7118591

Structure parameters

• Formula: C31 H23 Br Cl2 I N O5 S2
• Calculated formula: C31 H23 Br Cl2 I N O5 S2
• SMILES: I/C(=C\1C(C(=O)N(S(=O)(=O)c2ccc(Cl)cc2)c2c1cc(Cl)cc2)(CS(=O)(=O)c1ccc(Br)cc1)C)c1ccc(cc1)C
• Title of publication: A new cascade halosulfonylation of 1,7-enynes toward 3,4-dihydroquinolin-2(1H)-ones via sulfonyl radical-triggered addition/6-exo-dig cyclization.
• Authors of publication: Zhu, Yi-Long; Jiang, Bo; Hao, Wen-Juan; Wang, Ai-Fang; Qiu, Jiang-Kai; Wei, Ping; Wang, De-Cai; Li, Guigen; Tu, Shu-Jiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 1907 - 1910
• a: 11.1901 ± 0.0009 Å
• b: 36.49 ± 0.003 Å
• c: 8.194 ± 0.0007 Å
• α: 90°
• β: 96.076 ± 0.002°
• γ: 90°
• Cell volume: 3327 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• 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: 0.1942
• Residual factor for significantly intense reflections: 0.125
• Weighted residual factors for significantly intense reflections: 0.3016
• Weighted residual factors for all reflections included in the refinement: 0.3308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No