Information card for entry 4036613

Structure parameters

• Formula: C16 H19 F2 N O
• Calculated formula: C16 H19 F2 N O
• SMILES: FC(F)(/C=C/c1ccc(cc1)C)C(=O)N1CCCCC1
• Title of publication: CuSO4-Mediated Decarboxylative Difluoroacetamidation of α,β-Unsaturated Carboxylic Acids.
• Authors of publication: Chen, Qiao; Wang, Chao; Zhou, Jiawei; Wang, Yanan; Xu, Zhaoqing; Wang, Rui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 6
• Pages of publication: 2639 - 2645
• a: 5.7679 ± 0.0019 Å
• b: 9.859 ± 0.003 Å
• c: 13.531 ± 0.004 Å
• α: 73.54 ± 0.03°
• β: 85.59 ± 0.03°
• γ: 81.51 ± 0.03°
• Cell volume: 729.3 ± 0.4 ų
• Cell temperature: 295.35 ± 0.1 K
• Ambient diffraction temperature: 295.35 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1435
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No