Information card for entry 1553499

Structure parameters

• Chemical name: 4-(2-Oxo-3-(trifluoromethyl)-1-oxaspiro[4.4]non-3-en-4-yl)benzonitrile
• Formula: C16 H12 F3 N O2
• Calculated formula: C16 H12 F3 N O2
• SMILES: FC(F)(F)C1=C(C2(OC1=O)CCCC2)c1ccc(cc1)C#N
• Title of publication: 3,3-Dibromo-2-trifluoromethyl acrylic acid ethyl ester: a versatile platform for the stereoselective preparation of functionalized-α-trifluoromethyl α,β-unsaturated lactones and trifluoromethyl pyrazolinones
• Authors of publication: Mizuta, Satoshi; Otaki, Hiroki; Kitamura, Kanami; Nishi, Kodai; Watanabe, Ken; Makau, Juliann Nzembi; Hashimoto, Ryo; Usui, Toshiya; Chiba, Kenya
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 1661
• a: 12.057 ± 0.004 Å
• b: 8.771 ± 0.002 Å
• c: 14.736 ± 0.005 Å
• α: 90°
• β: 113.287 ± 0.005°
• γ: 90°
• Cell volume: 1431.4 ± 0.8 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No