Information card for entry 7132316

Structure parameters

• Formula: C18 H15 F3 N2 O2
• Calculated formula: C18 H15 F3 N2 O2
• SMILES: FC(F)(F)[C@H]1O[C@](NC(=O)c2ccccc2)(C(=N1)c1ccccc1)C.FC(F)(F)[C@@H]1O[C@@](NC(=O)c2ccccc2)(C(=N1)c1ccccc1)C
• Title of publication: The Cyclization/Rearrangement of α-Hydroxy Ketones with Trifluoromethyl N-acylhydrazones to Synthesize Multi-substituted Trifluoromethyloxazolines
• Authors of publication: Wang, Junjiao; Shang, Yongwei; Zhao, Xiujuan; Cui, Zhenli; Li, Yang; Wang, Ke-Hu; Huang, Danfeng; Hu, Yulai; Wang, Na; Feng, Lei
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 14.6254 ± 0.0002 Å
• b: 14.0014 ± 0.0002 Å
• c: 33.2503 ± 0.0004 Å
• α: 90°
• β: 97.31 ± 0.001°
• γ: 90°
• Cell volume: 6753.53 ± 0.16 ų
• Cell temperature: 300.51 ± 0.1 K
• Ambient diffraction temperature: 300.51 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No