Information card for entry 4118866

Structure parameters

• Formula: C25 H27 N3 O4
• Calculated formula: C25 H27 N3 O4
• SMILES: O=C(OC(C)(C)C)N[C@H]([C@H](Cc1ccccc1)c1ncc(N(=O)=O)cc1)c1ccccc1
• Title of publication: Diastereo- and Enantioselective Pd(II)-Catalyzed Additions of 2-Alkylazaarenes to N-Boc Imines and Nitroalkenes
• Authors of publication: Daniel Best; Szymon Kujawa; Hon Wai Lam
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 18193 - 18196
• a: 5.54059 ± 0.00016 Å
• b: 10.0757 ± 0.0004 Å
• c: 10.3999 ± 0.0004 Å
• α: 97.848 ± 0.003°
• β: 100.309 ± 0.003°
• γ: 90.16 ± 0.003°
• Cell volume: 565.63 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No