Information card for entry 4118868

Structure parameters

• Formula: C21 H19 N3 O4
• Calculated formula: C21 H19 N3 O4
• SMILES: O=N(=O)C[C@H]([C@@H](c1ncc(N(=O)=O)cc1)Cc1ccccc1)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: 5.94049 ± 0.00007 Å
• b: 31.6895 ± 0.0003 Å
• c: 10.02062 ± 0.00007 Å
• α: 90°
• β: 91.7156 ± 0.0008°
• γ: 90°
• Cell volume: 1885.55 ± 0.03 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No