Information card for entry 4133762

Structure parameters

• Formula: C37 H59 B2 Cl2 N O8 S
• Calculated formula: C37 H59 B2 Cl2 N O8 S
• SMILES: ClCCl.S(=O)(=O)(N1CCOCC1)c1ccc(cc1)[C@@H](C[C@@]1([C@H]2[C@H](CC([C@@H](C(=O)C1)C2)(C)C)B1OC(C(O1)(C)C)(C)C)C)B1OC(C(O1)(C)C)(C)C.ClCCl.S(=O)(=O)(N1CCOCC1)c1ccc(cc1)[C@H](C[C@]1([C@@H]2[C@@H](CC([C@H](C(=O)C1)C2)(C)C)B1OC(C(O1)(C)C)(C)C)C)B1OC(C(O1)(C)C)(C)C
• Title of publication: Three-Component Olefin Dicarbofunctionalization Enabled by Nickel/Photoredox Dual Catalysis.
• Authors of publication: Campbell, Mark W.; Compton, Jordan S.; Kelly, Christopher B.; Molander, Gary A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 51
• Pages of publication: 20069 - 20078
• a: 11.9599 ± 0.0006 Å
• b: 13.0727 ± 0.0006 Å
• c: 14.6426 ± 0.0007 Å
• α: 106.075 ± 0.002°
• β: 108.081 ± 0.002°
• γ: 102.136 ± 0.002°
• Cell volume: 1978.23 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No