Information card for entry 1547165

Structure parameters

• Formula: C25 H19.5 F3 N2 O1.25
• Calculated formula: C25 H19.5 F3 N2 O1.25
• SMILES: FC(F)(F)C1(Oc2n(C=N1)c1c(c2c2ccccc2)cccc1)c1ccc(cc1)C.O(CC)CC
• Title of publication: Chemoselective Double Annulation of Two Different Isocyanides: Rapid Access to Trifluoromethylated Indole-Fused Heterocycles.
• Authors of publication: Gao, Yuelei; Hu, Zhongyan; Dong, Jinhuan; Liu, Jun; Xu, Xianxiu
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5292 - 5295
• a: 10.3304 ± 0.0012 Å
• b: 17.89 ± 0.002 Å
• c: 23.784 ± 0.003 Å
• α: 96.034 ± 0.005°
• β: 99.172 ± 0.005°
• γ: 99.186 ± 0.005°
• Cell volume: 4245.1 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 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: 0.1776
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.2102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No