Information card for entry 7159837

Structure parameters

• Formula: C29 H24 F3 N3 O3 S
• Calculated formula: C29 H24 F3 N3 O3 S
• SMILES: S(=O)(=O)(Nc1ccccc1C1(OC(=NN1c1ccccc1)c1ccc(cc1)C)C(F)(F)F)c1ccc(C)cc1
• Title of publication: Construction of 1,3,4-oxadiazolines bearing CF3-quaternary centers via amino-assisted [3 + 2] cycloadditions
• Authors of publication: Zhu, Yannan; Bo, Fang; Wang, Xuying; Jiang, Qianxi; Li, Qiuyun; Han, Zhongfei; Wang, Yi-Ning; Qi, Gang
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 7
• Pages of publication: 1391 - 1394
• a: 9.2123 ± 0.0003 Å
• b: 13.9474 ± 0.0006 Å
• c: 20.68 ± 0.0007 Å
• α: 100.472 ± 0.003°
• β: 92.038 ± 0.003°
• γ: 92.699 ± 0.003°
• Cell volume: 2607.33 ± 0.17 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0862
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No