Information card for entry 7132784

Structure parameters

• Formula: C16 H13 F2 N O
• Calculated formula: C16 H13 F2 N O
• SMILES: Fc1c([C@@H]2N3O[C@@H](Cc4ccccc34)C2)c(F)ccc1.Fc1c([C@H]2N3O[C@H](Cc4ccccc34)C2)c(F)ccc1
• 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: 10.169 ± 0.0002 Å
• b: 10.856 ± 0.0002 Å
• c: 12.0502 ± 0.0003 Å
• α: 90°
• β: 102.79 ± 0.002°
• γ: 90°
• Cell volume: 1297.27 ± 0.05 ų
• Cell temperature: 170 ± 0.18 K
• Ambient diffraction temperature: 170 ± 0.18 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No