Information card for entry 4029104

Structure parameters

• Formula: C15 H14 F3 N3 O3
• Calculated formula: C15 H14 F3 N3 O3
• SMILES: c12c(cccc1)N(C(=O)[C@@]12/N=N/[C@H]([C@@H]1C(=O)OCC)C(F)(F)F)C.c12c(cccc1)N(C(=O)[C@]12/N=N/[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: 9.1016 ± 0.0014 Å
• b: 16.768 ± 0.003 Å
• c: 10.7755 ± 0.0016 Å
• α: 90°
• β: 99.52 ± 0.002°
• γ: 90°
• Cell volume: 1621.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No