Information card for entry 7128542

Structure parameters

• Formula: C33 H24 Br2 F3 N O5
• Calculated formula: C33 H24 Br2 F3 N O5
• SMILES: Brc1ccc(C(=O)OC[C@]2(O[C@H](C(=N2)c2ccc(cc2)c2ccccc2)CCOC(=O)c2ccc(Br)cc2)C(F)(F)F)cc1.Brc1ccc(C(=O)OC[C@@]2(O[C@@H](C(=N2)c2ccc(cc2)c2ccccc2)CCOC(=O)c2ccc(Br)cc2)C(F)(F)F)cc1
• Title of publication: The copper-catalyzed synthesis of dihydrooxazoles from α,β-unsaturated ketoximes and activated ketones.
• Authors of publication: Rong, Binsen; Xu, Gaochen; Yan, Huan; Zhang, Sai; Wu, Qinghuan; Zhu, Ning; Duan, Jindian; Guo, Kai
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 59
• Pages of publication: 7272 - 7275
• a: 9.3047 ± 0.0002 Å
• b: 9.9702 ± 0.0002 Å
• c: 17.0352 ± 0.0004 Å
• α: 73.988 ± 0.001°
• β: 80.773 ± 0.001°
• γ: 80.419 ± 0.001°
• Cell volume: 1486.89 ± 0.06 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193.01 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No