Information card for entry 7155677

Structure parameters

• Formula: C16 H17 F2 N3 O4
• Calculated formula: C16 H17 F2 N3 O4
• SMILES: FC(F)[C@@H]1N=N[C@]2([C@H]1C(=O)OCC)c1c(N(C)C2=O)c(OC)ccc1.FC(F)[C@H]1N=N[C@@]2([C@@H]1C(=O)OCC)c1c(N(C)C2=O)c(OC)ccc1
• Title of publication: Diastereoselective [3+2] cycloaddition of 3-ylideneoxindoles with in situ generated CF2HCHN2: Syntheses of CF2H-containing spirooxindoles
• Authors of publication: Han, Wenyong; Zhao, Jia; Wang, Jian-Shu; Xiang, Guang-Yan; Zhang, Ding-Lei; Bai, Mei; Cui, Baodong; Wan, Nanwei; Chen, Yongzheng
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 8.1522 ± 0.0005 Å
• b: 9.14 ± 0.0006 Å
• c: 12.4646 ± 0.0008 Å
• α: 89.726 ± 0.005°
• β: 76.757 ± 0.005°
• γ: 63.771 ± 0.007°
• Cell volume: 806 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No