Information card for entry 4035089

Structure parameters

• Formula: C33 H39 Cl N2 O2 S
• Calculated formula: C33 H39 Cl N2 O2 S
• SMILES: Clc1ccc2C(=C(/C(=N/NS(=O)(=O)c3ccc(cc3)C(C)(C)C)c2c1)CCCC)c1ccc(cc1)C(C)(C)C
• Title of publication: Substrate-Controlled Generation of 3-Sulfonylated 1-Indenones and 3-Arylated ( Z)-Indenes via Cu-Catalyzed Radical Cyclization Cascades of o-Alkynylbenzonitriles.
• Authors of publication: Zhu, Xiao-Tong; Lu, Qiu-Li; Wang, Xiang; Zhang, Tian-Shu; Hao, Wen-Juan; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9890 - 9901
• a: 10.6463 ± 0.0008 Å
• b: 20.6161 ± 0.0017 Å
• c: 14.6073 ± 0.0012 Å
• α: 90°
• β: 103.522 ± 0.003°
• γ: 90°
• Cell volume: 3117.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1164
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No