Information card for entry 1547456

Structure parameters

• Formula: C16 H15 F2 N3 O
• Calculated formula: C16 H15 F2 N3 O
• SMILES: FC(F)C(CC#N)(c1c2c(n(c1)C)ccc(c2)OC)CC#N
• Title of publication: Copper-Catalyzed Synthesis of Indol-3-yl α-(Difluoromethyl)-α-(trifluoromethyl)carbinols: Construction of Difluoromethylated sp(3) Carbon Centers.
• Authors of publication: Zhang, Yunxiao; Yan, Weitao; Wang, Yukang; Weng, Zhiqiang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5478 - 5481
• a: 17.687 ± 0.003 Å
• b: 10.7866 ± 0.0019 Å
• c: 7.8181 ± 0.0013 Å
• α: 90°
• β: 92.685 ± 0.003°
• γ: 90°
• Cell volume: 1489.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No