Information card for entry 4027203

Structure parameters

• Formula: C23 H21 F3 N2 O5
• Calculated formula: C23 H21 F3 N2 O5
• SMILES: N([C@H]([C@H](N(=O)=O)Cc1ccco1)c1ccccc1)(C(=O)C(F)(F)F)Cc1ccccc1OC.N([C@@H]([C@@H](N(=O)=O)Cc1ccco1)c1ccccc1)(C(=O)C(F)(F)F)Cc1ccccc1OC
• Title of publication: Diastereoselective Reductive Nitro-Mannich Reactions
• Authors of publication: James C. Anderson; Alexander J. Blake; Paul J. Koovits; Gregory J. Stepney
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4711 - 4724
• a: 10.8003 ± 0.0008 Å
• b: 15.5619 ± 0.0011 Å
• c: 13.3428 ± 0.001 Å
• α: 90°
• β: 98.359 ± 0.002°
• γ: 90°
• Cell volume: 2218.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No