Information card for entry 4126976

Structure parameters

• Common name: sxx-2-29
• Formula: C15 H22 Br N O3
• Calculated formula: C15 H22 Br N O3
• SMILES: Brc1c([C@@](O)(C)[C@H](NC(=O)OC(C)(C)C)C)cccc1
• Title of publication: 2-Azadienes as Reagents for Preparing Chiral Amines: Synthesis of 1,2-Amino Tertiary Alcohols by Cu-Catalyzed Enantioselective Reductive Couplings with Ketones.
• Authors of publication: Li, Kangnan; Shao, Xinxin; Tseng, Luke; Malcolmson, Steven J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 11.246 ± 0.0005 Å
• b: 10.5505 ± 0.0005 Å
• c: 13.9596 ± 0.0007 Å
• α: 90°
• β: 100.824 ± 0.0009°
• γ: 90°
• Cell volume: 1626.85 ± 0.13 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: 0.0352
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No