Information card for entry 4127485

Structure parameters

• Formula: C22 H24 Br N O2
• Calculated formula: C22 H24 Br N O2
• SMILES: Brc1ccc(NC(=O)O[C@H](c2ccccc2)[C@@H]2C(=CCC2)CCC)cc1
• Title of publication: Enantioselective Conia-Ene-Type Cyclizations of Alkynyl Ketones through Cooperative Action of B(C₆F₅)₃, N-Alkylamine and a Zn-Based Catalyst.
• Authors of publication: Cao, Min; Yesilcimen, Ahmet; Wasa, Masayuki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 10
• Pages of publication: 4199 - 4203
• a: 5.1733 ± 0.0007 Å
• b: 21.213 ± 0.003 Å
• c: 17.838 ± 0.002 Å
• α: 90°
• β: 97.186 ± 0.003°
• γ: 90°
• Cell volume: 1942.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0221
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No