Information card for entry 7153148

Structure parameters

• Formula: C10 H9 F3 O3
• Calculated formula: C10 H9 F3 O3
• SMILES: C1(=O)O[C@]([C@H]2[C@H]3C=C[C@@H]([C@@H]12)C3)(O)C(F)(F)F.C1(=O)O[C@@]([C@@H]2[C@@H]3C=C[C@H]([C@H]12)C3)(O)C(F)(F)F
• 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: 17.239 ± 0.011 Å
• b: 12.975 ± 0.008 Å
• c: 12.221 ± 0.007 Å
• α: 90°
• β: 134.379 ± 0.01°
• γ: 90°
• Cell volume: 1954 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1909
• Residual factor for significantly intense reflections: 0.1265
• Weighted residual factors for significantly intense reflections: 0.2795
• Weighted residual factors for all reflections included in the refinement: 0.2964
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No