Information card for entry 4123474

Structure parameters

• Formula: C23 H32 N2 O5
• Calculated formula: C23 H32 N2 O5
• SMILES: C(=O)(NN(C(=O)OC(C)(C)C)[C@@]1(CCCC1=O)/C=C/c1ccccc1)OC(C)(C)C
• Title of publication: Direct Asymmetric Amination of α-Branched Cyclic Ketones Catalyzed by a Chiral Phosphoric Acid.
• Authors of publication: Yang, Xiaoyu; Toste, F. Dean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 9
• Pages of publication: 3205 - 3208
• a: 10.2527 ± 0.0006 Å
• b: 10.1344 ± 0.0006 Å
• c: 11.1386 ± 0.0006 Å
• α: 90°
• β: 95.063 ± 0.002°
• γ: 90°
• Cell volume: 1152.84 ± 0.11 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: 0.0255
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No