Information card for entry 4118867

Structure parameters

• Formula: C18 H19 N3 O3
• Calculated formula: C18 H19 N3 O3
• SMILES: o1c(nc2c1cc(N(=O)=O)cc2)[C@H]([C@@H](N)c1ccccc1)CCC
• 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: 5.91759 ± 0.00003 Å
• b: 11.50337 ± 0.00005 Å
• c: 24.58172 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1673.33 ± 0.013 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No