Information card for entry 4033688

Structure parameters

• Formula: C23 H21 F3 O5
• Calculated formula: C23 H21 F3 O5
• SMILES: FC(F)(F)[C@](O)(CC1=C[C@H]2Oc3c([C@@H](c4ccccc4)[C@]2(O1)C)cccc3)C(=O)OC.FC(F)(F)[C@@](O)(CC1=C[C@@H]2Oc3c([C@H](c4ccccc4)[C@@]2(O1)C)cccc3)C(=O)OC
• Title of publication: Organocatalytic C(sp³)-H Functionalization of 5-Methyl-2,3-dihydrofuran Derivatives with Trifluoropyruvates via a Sequential exo-Tautomerization/Carbonyl-Ene Process.
• Authors of publication: Shen, Yao-Bin; Li, Shuai-Shuai; Sun, Yun-Ming; Yu, Liping; Hao, Zhi-Hui; Liu, Qing; Xiao, Jian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 5
• Pages of publication: 2779 - 2785
• a: 9.1339 ± 0.0009 Å
• b: 10.4866 ± 0.0011 Å
• c: 11.61 ± 0.0012 Å
• α: 76.105 ± 0.009°
• β: 72.394 ± 0.009°
• γ: 82.857 ± 0.008°
• Cell volume: 1027.33 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No