Information card for entry 4514867

Structure parameters

• Formula: C18 H12 F3 N3 O3
• Calculated formula: C18 H12 F3 N3 O3
• SMILES: c1cccc2c1C=C(C2(C(=O)OC)O)c1c(ccc(c1)C(F)(F)F)N=N#N
• Title of publication: Selective Vinylogous Reactivity of Carbene Intermediate in Gold-Catalyzed Alkyne Carbocyclization: Synthesis of Indenols
• Authors of publication: Zhang, Cheng; Li, Hongli; Pei, Chao; Qiu, Lihua; Hu, Wenhao; Bao, Xiaoguang; Xu, Xinfang
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 2440
• a: 10.5383 ± 0.0013 Å
• b: 19.337 ± 0.002 Å
• c: 7.9828 ± 0.001 Å
• α: 90°
• β: 92.029 ± 0.004°
• γ: 90°
• Cell volume: 1625.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1302
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.2398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No