Information card for entry 4123049

Structure parameters

• Formula: C27 H32 Br N O2
• Calculated formula: C27 H32 Br N O2
• SMILES: Brc1ccc(C(=O)N2O[C@@]3(CCCC)C[C@@H]4C[C@@H]([C@H](Cc5ccccc5)[C@H]2C4)C3)cc1
• Title of publication: Highly Enantioselective Organocatalytic Oxidative Kinetic Resolution of Secondary Alcohols Using Chiral Alkoxyamines as Precatalysts: Catalyst Structure, Active Species, and Substrate Scope.
• Authors of publication: Murakami, Keiichi; Sasano, Yusuke; Tomizawa, Masaki; Shibuya, Masatoshi; Kwon, Eunsang; Iwabuchi, Yoshiharu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141205132142002
• a: 8.227 ± 0.0009 Å
• b: 26.921 ± 0.003 Å
• c: 10.8369 ± 0.0011 Å
• α: 90°
• β: 90.331 ± 0.006°
• γ: 90°
• Cell volume: 2400.1 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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 significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No