Information card for entry 4031854

Structure parameters

• Formula: C26 H28 O6 S
• Calculated formula: C26 H28 O6 S
• SMILES: S(=O)(=O)(C1=C(C(CC(C1)(C(=O)OC)C(=O)OC)C(=C)C)c1ccccc1)c1ccc(cc1)C
• 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: 10.2181 ± 0.0008 Å
• b: 6.8051 ± 0.0006 Å
• c: 33.7995 ± 0.0019 Å
• α: 90 ± 0.006°
• β: 91.074 ± 0.005°
• γ: 90 ± 0.006°
• Cell volume: 2349.8 ± 0.3 ų
• Cell temperature: 294.39 ± 0.1 K
• Ambient diffraction temperature: 294.39 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No