Information card for entry 4036514

Structure parameters

• Formula: C26 H18 F3 N O
• Calculated formula: C26 H18 F3 N O
• SMILES: c1ccccc1C(=C\c1cnc(c2ccc(cc2)C(F)(F)F)o1)\C=C\c1ccccc1
• Title of publication: Synthesis of Oxazoles by Tandem Cycloisomerization/Allylic Alkylation of Propargyl Amides with Allylic Alcohols: Zn(OTf)2 as π Acid and σ Acid Catalyst.
• Authors of publication: Wang, Bin; Chen, Ying; Zhou, Ling; Wang, Jianwu; Tung, Chen-Ho; Xu, Zhenghu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12718 - 12724
• a: 32.979 ± 0.013 Å
• b: 5.836 ± 0.002 Å
• c: 23.108 ± 0.009 Å
• α: 90°
• β: 105.586 ± 0.003°
• γ: 90°
• Cell volume: 4284 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1204
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No