Information card for entry 4029105

Structure parameters

• Formula: C16 H16 F3 N O4
• Calculated formula: C16 H16 F3 N O4
• SMILES: COc1cc2c(cc1)N(C(=O)[C@@]12[C@H]([C@@H]1C(=O)OCC)C(F)(F)F)C.COc1cc2c(cc1)N(C(=O)[C@]12[C@@H]([C@H]1C(=O)OCC)C(F)(F)F)C
• Title of publication: Synthesis of CF3-Containing 3,3'-Cyclopropyl Spirooxindoles by Sequential [3 + 2] Cycloaddition/Ring Contraction of Ylideneoxindoles with 2,2,2-Trifluorodiazoethane.
• Authors of publication: Li, Tian-Ren; Duan, Shu-Wen; Ding, Wei; Liu, Yi-Yin; Chen, Jia-Rong; Lu, Liang-Qiu; Xiao, Wen-Jing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 2296 - 2302
• a: 6.9009 ± 0.0017 Å
• b: 10.396 ± 0.003 Å
• c: 11.162 ± 0.003 Å
• α: 104.995 ± 0.004°
• β: 102.974 ± 0.004°
• γ: 93.465 ± 0.004°
• Cell volume: 747.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.061
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No