Information card for entry 1514298

Structure parameters

• Formula: C11 H8 F3 N O4
• Calculated formula: C11 H8 F3 N O4
• SMILES: C(=C(c1ccc(cc1)C(F)(F)F)\C(=O)OC)\N(=O)=O
• Title of publication: Stereoselective construction of all-carbon quaternary center by means of chiral phosphoric acid: highly enantioselective Friedel‒Crafts reaction of indoles with β,β-disubstituted nitroalkenes
• Authors of publication: Mori, Keiji; Wakazawa, Manari; Akiyama, Takahiko
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1799
• a: 14.395 ± 0.003 Å
• b: 10.661 ± 0.002 Å
• c: 15.136 ± 0.003 Å
• α: 90°
• β: 95.588 ± 0.003°
• γ: 90°
• Cell volume: 2311.8 ± 0.8 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.095
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No