Information card for entry 7127320

Structure parameters

• Formula: C30 H25 F N2 O5
• Calculated formula: C30 H25 F N2 O5
• SMILES: FC(C(=O)OC)(/C(=C/c1ccc(cc1)c1ccccc1)CC(=O)Nc1c2c(ccc1)cccn2)C(=O)OC
• Title of publication: Ligand-free copper-catalyzed regio- and stereoselective 1,1-alkylmonofluoroalkylation of terminal alkynes.
• Authors of publication: Lv, Yunhe; Pu, Weiya; Wang, Xiaoxing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 85
• Pages of publication: 12933 - 12936
• a: 10.0079 ± 0.0005 Å
• b: 11.0103 ± 0.0005 Å
• c: 13.8154 ± 0.0007 Å
• α: 68.117 ± 0.003°
• β: 74.662 ± 0.004°
• γ: 67.141 ± 0.003°
• Cell volume: 1288.86 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0874
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No