Information card for entry 7227555

Structure parameters

• Formula: C18 H18 N0 O2 S Se
• Calculated formula: C18 H18 O2 S Se
• SMILES: [Se](C(=C\S(=O)(=O)c1ccc(cc1)C)\C1CC1)c1ccccc1
• Title of publication: Metal-free selenosulfonylation of alkynes: rapid access to β-(seleno)vinyl sulfones via a cationic-species-induced pathway
• Authors of publication: Sun, Kai; Wang, Xin; Fu, Fangfang; Zhang, Chong; Chen, Yao; Liu, Lin
• Journal of publication: Green Chem.
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 1490
• a: 14.693 ± 0.003 Å
• b: 13.577 ± 0.003 Å
• c: 17.032 ± 0.003 Å
• α: 90°
• β: 94.54 ± 0.03°
• γ: 90°
• Cell volume: 3387 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No