Information card for entry 7132785

Structure parameters

• Formula: C16 H13 F2 N O
• Calculated formula: C16 H13 F2 N O
• SMILES: Fc1c2C[C@H]3ON([C@H](c4ccccc4)C3)c2ccc1F.Fc1c(F)c2c(N3O[C@@H](C2)C[C@@H]3c2ccccc2)cc1
• Title of publication: Synthesis of 1,4-epoxy-2-aryltetrahydro-1-benzazepines <i>via</i> rhodium(III)-catalyzed C-H allylation/intramolecular 1,3-dipolar cycloaddition.
• Authors of publication: Wang, Xuan; Li, Jianlong; Du, Haifang; Liang, Weihong; Luo, Cheng; Wu, Yunshan; Liu, Bo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 17
• Pages of publication: 2401 - 2404
• a: 9.7065 ± 0.0003 Å
• b: 11.7198 ± 0.0004 Å
• c: 12.029 ± 0.0004 Å
• α: 77.71 ± 0.003°
• β: 89.322 ± 0.003°
• γ: 71.433 ± 0.003°
• Cell volume: 1265.13 ± 0.08 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No