Information card for entry 7155144

Structure parameters

• Formula: C22 H15 F O4
• Calculated formula: C22 H15 F O4
• SMILES: o1c(c(c2cc3OCOc3cc12)c1ccc(OC)cc1)c1cccc(c1)F
• Title of publication: N-Heterocyclic carbene-triggered transition-metal-free synthesis of 2,3-disubstituted benzofuran derivatives.
• Authors of publication: Xie, Yuanwei; Yu, Chenxia; Que, Yonglei; Li, Tuanjie; Wang, Yuhong; Lu, Yinan; Wang, Wenjing; Shen, Shide; Yao, Changsheng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 27
• Pages of publication: 6463 - 6469
• a: 6.2368 ± 0.0003 Å
• b: 12.0269 ± 0.0005 Å
• c: 12.3293 ± 0.0006 Å
• α: 107.207 ± 0.002°
• β: 92.248 ± 0.002°
• γ: 98.168 ± 0.002°
• Cell volume: 871.22 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1268
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.3069
• Weighted residual factors for all reflections included in the refinement: 0.3526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.338
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No