Information card for entry 4032172

Structure parameters

• Formula: C19 H21 Cl O2 S Se
• Calculated formula: C19 H21 Cl O2 S Se
• SMILES: [Se](c1ccccc1)/C(=C/S(=O)(=O)c1ccc(cc1)C)CCCCCl
• Title of publication: Copper-Catalyzed Three Component Regio- and Stereospecific Selenosulfonation of Alkynes: Synthesis of (E)-β-Selenovinyl Sulfones.
• Authors of publication: Liu, Yang; Zheng, Guangfan; Zhang, Qian; Li, Yan; Zhang, Qian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 2269 - 2275
• a: 7.317 Å
• b: 8.14 Å
• c: 18.413 Å
• α: 86.1°
• β: 80.49°
• γ: 64.64°
• Cell volume: 977.378 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2497
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No