Information card for entry 4515236

Structure parameters

• Formula: C19 H13 F3 O3
• Calculated formula: C19 H13 F3 O3
• SMILES: FC(F)(F)C1=C2OCc3ccccc3C#CCOC(=O)C(C=C1)C=C2
• Title of publication: Divergent Construction of Macrocyclic Alkynes via Catalytic Metal Carbene C(sp2)‒H Insertion and the Buchner Reaction
• Authors of publication: Zeng, Qian; Dong, Kuiyong; Pei, Chao; Dong, Shanliang; Hu, Wenhao; Qiu, Lihua; Xu, Xinfang
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 10773
• a: 12.443 ± 0.004 Å
• b: 7.738 ± 0.003 Å
• c: 16.21 ± 0.005 Å
• α: 90°
• β: 104.113 ± 0.016°
• γ: 90°
• Cell volume: 1513.7 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 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: 0.0446
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No