Information card for entry 4518900

Structure parameters

• Formula: C21 H23 N O2 S
• Calculated formula: C21 H23 N O2 S
• SMILES: C1C(=C(\C=C)c2ccccc2)\C(CN1S(=O)(=O)c1ccc(cc1)C)C
• Title of publication: Cationic Co(I) Catalysts for Regiodivergent Hydroalkenylation of 1,6-Enynes: An Uncommon cis-β-C‒H Activation Leads to Z-Selective Coupling of Acrylates
• Authors of publication: Herbort, James H.; Lalisse, Remy F.; Hadad, Christopher M.; RajanBabu, T. V.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 9605 - 9617
• a: 15.1894 ± 0.0006 Å
• b: 15.9729 ± 0.0006 Å
• c: 15.9472 ± 0.0005 Å
• α: 90°
• β: 90.194 ± 0.002°
• γ: 90°
• Cell volume: 3869.1 ± 0.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No