Information card for entry 7133116

Structure parameters

• Formula: C17 H15 F3 N2 O3
• Calculated formula: C17 H15 F3 N2 O3
• SMILES: FC(F)(F)C1(O)n2c(C)ccc2C(=C1C(=O)NOC)c1ccccc1
• Title of publication: Divergent synthesis of pyrrolizine derivatives through C-H bond functionalization of pyrroles.
• Authors of publication: Wang, Manqing; Xu, Yuanshuang; Hou, Huihang; Zhang, Xinying; Fan, Xuesen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 51
• Pages of publication: 6536 - 6539
• a: 10.9356 ± 0.0007 Å
• b: 17.2071 ± 0.0009 Å
• c: 9.5578 ± 0.0005 Å
• α: 90°
• β: 113.916 ± 0.007°
• γ: 90°
• Cell volume: 1644.07 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0659
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No