Information card for entry 1545407

Structure parameters

• Formula: C13 H13 Cl F3 N O2
• Calculated formula: C13 H13 Cl F3 N O2
• SMILES: Clc1cc2c(N(C(OCC(F)(F)F)CC2)C(=O)C)cc1
• Title of publication: A Four-Component Cascade C-H Functionalization/Cyclization/Nucleophilic Substitution Reaction To Construct α-Functionalized Tetrahydroquinolines by the Strategy of in Situ Directing Group Formation.
• Authors of publication: Bai, Peng; Li, Ya-Qiong; Huang, Zhi-Zhen
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 1374 - 1377
• a: 7.9012 ± 0.0007 Å
• b: 20.4333 ± 0.0018 Å
• c: 8.2112 ± 0.0006 Å
• α: 90°
• β: 93.865 ± 0.007°
• γ: 90°
• Cell volume: 1322.66 ± 0.19 ų
• Cell temperature: 169.8 K
• Ambient diffraction temperature: 169.8 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No