Information card for entry 4031855

Structure parameters

• Formula: C27 H27 Cl I N O4 S2
• Calculated formula: C27 H27 Cl I N O4 S2
• SMILES: IC(=C\1CN(S(=O)(=O)c2ccc(cc2)C)CC1(CS(=O)(=O)c1ccc(cc1)C)C)\c1ccc(Cl)cc1
• Title of publication: Iodine-Promoted Radical Cyclization in Water: A Selective Reaction of 1,6-Enynes with Sulfonyl Hydrazides.
• Authors of publication: Zheng, Lan; Zhou, Zhao-Zhao; He, Yu-Tao; Li, Lian-Hua; Ma, Jun-Wei; Qiu, Yi-Feng; Zhou, Ping-Xin; Liu, Xue-Yuan; Xu, Peng-Fei; Liang, Yong-Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 1
• Pages of publication: 66 - 76
• a: 15.9991 ± 0.0004 Å
• b: 9.4815 ± 0.0002 Å
• c: 18.3873 ± 0.0005 Å
• α: 90°
• β: 95.082 ± 0.003°
• γ: 90°
• Cell volume: 2778.31 ± 0.12 ų
• Cell temperature: 293.64 ± 0.1 K
• Ambient diffraction temperature: 293.64 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0618
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No