Information card for entry 7153147

Structure parameters

• Formula: C17 H15 F3 O3
• Calculated formula: C17 H15 F3 O3
• SMILES: C1(=O)[C@H]2[C@@H]([C@@](O1)(C(F)(F)F)c1ccc(OC)cc1)[C@H]1C=C[C@@H]2C1.C1(=O)[C@@H]2[C@H]([C@](O1)(C(F)(F)F)c1ccc(OC)cc1)[C@@H]1C=C[C@H]2C1
• Title of publication: A synthesis of γ-trifluoromethyl α,β-unsaturated γ-butyrolactones using CF(3)SiMe(3) as a trifluoromethylating agent.
• Authors of publication: Masusai, Chonticha; Soorukram, Darunee; Kuhakarn, Chutima; Tuchinda, Patoomratana; Pakawatchai, Chaveng; Saithong, Saowanit; Reutrakul, Vichai; Pohmakotr, Manat
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 38
• Pages of publication: 6650 - 6658
• a: 5.8968 ± 0.0007 Å
• b: 21.674 ± 0.002 Å
• c: 12.1696 ± 0.0013 Å
• α: 90°
• β: 103.342 ± 0.002°
• γ: 90°
• Cell volume: 1513.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1709
• Residual factor for significantly intense reflections: 0.1027
• Weighted residual factors for significantly intense reflections: 0.1932
• Weighted residual factors for all reflections included in the refinement: 0.2251
• 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