Information card for entry 4133538

Structure parameters

• Formula: C19 H23 N O4
• Calculated formula: C19 H23 N O4
• SMILES: O([C@H]1[C@]2(CC=C)CCCC[C@@H]2CC1)C(=O)c1ccc(N(=O)=O)cc1
• Title of publication: S_N2″-Selective and Enantioselective Substitution with Unsaturated Organoboron Compounds and Catalyzed by a Sulfonate-Containing NHC-Cu Complex.
• Authors of publication: Zhou, Yuebiao; Shi, Ying; Torker, Sebastian; Hoveyda, Amir H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 48
• Pages of publication: 16842 - 16854
• a: 6.6824 ± 0.0004 Å
• b: 6.7915 ± 0.0005 Å
• c: 19.0741 ± 0.0011 Å
• α: 90°
• β: 100.083 ± 0.004°
• γ: 90°
• Cell volume: 852.28 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No