Information card for entry 1529415

Structure parameters

• Formula: C21 H23 Cl O3 S
• Calculated formula: C31 H23 Cl O3 S
• SMILES: Clc1ccc(c2c3c4c(C(S(=O)(=O)c5ccc(cc5)C)c3c(O)c3ccc(cc23)C)cccc4)cc1
• Title of publication: Catalytic arylsulfonyl radical-triggered 1,5-enyne-bicyclizations and hydrosulfonylation of α,β-conjugates.
• Authors of publication: Chen, Zhen-Zhen; Liu, Shuai; Hao, Wen-Juan; Xu, Ge; Wu, Shuo; Miao, Jiao-Na; Jiang, Bo; Wang, Shu-Liang; Tu, Shu-Jiang; Li, Guigen
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 6654 - 6658
• a: 9.0302 ± 0.0011 Å
• b: 10.7298 ± 0.0011 Å
• c: 13.2534 ± 0.0013 Å
• α: 93.47 ± 0.008°
• β: 92.319 ± 0.009°
• γ: 93.973 ± 0.009°
• Cell volume: 1277.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No