Information card for entry 7126004

Structure parameters

• Formula: C22 H19 Cl N2 O2 S
• Calculated formula: C22 H19 Cl N2 O2 S
• SMILES: S(=O)(=O)(/C(=C(N)/c1c2ccccc2ccc1)c1ccc(Cl)cc1)CCCC#N
• Title of publication: A copper-catalyzed insertion of sulfur dioxide via radical coupling.
• Authors of publication: Zhang, Jun; Yang, Min; Liu, Jin-Biao; He, Fu-Sheng; Wu, Jie
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 21
• Pages of publication: 3225 - 3228
• a: 6.7878 ± 0.0002 Å
• b: 22.1588 ± 0.0009 Å
• c: 13.8692 ± 0.0005 Å
• α: 90°
• β: 96.581 ± 0.002°
• γ: 90°
• Cell volume: 2072.31 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No