Information card for entry 4106339

Structure parameters

• Formula: C20 H22 N2 O2
• Calculated formula: C20 H22 N2 O2
• SMILES: c12ccc(cc1c(ccn2)C(=O)[C@H]1C[C@H]2[C@H](CN1CC2)C=C)OC
• Title of publication: Conformational Study of 9-Dehydro-9-Trifluoromethyl Cinchona Alkaloids via 19F NMR Spectroscopy: Emergence of Trifluoromethyl Moiety as a Conformational Stabilizer and a Probe
• Authors of publication: G. K. Surya Prakash; Fang Wang; Chuanfa Ni; Jingguo Shen; Ralf Haiges; Andrei K. Yudin; Thomas Mathew; George A. Olah
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 9992 - 9995
• a: 8.293 ± 0.002 Å
• b: 8.115 ± 0.002 Å
• c: 12.531 ± 0.003 Å
• α: 90°
• β: 95.021 ± 0.004°
• γ: 90°
• Cell volume: 840.1 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.1113
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No