Information card for entry 1540590

Structure parameters

• Formula: C15 H7 F O2
• Calculated formula: C15 H7 F O2
• SMILES: Fc1c2oc(=O)cc3c2c(cc1)c1ccccc31
• Title of publication: Palladium Catalyzed C-I and Vicinal C-H Dual Activation of Diaryliodonium Salts for Diarylation: Synthesis of 4,5-Benzocoumarins.
• Authors of publication: Wu, Xunshen; Yang, Yang; Han, Jianwei; Wang, Limin
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5654 - 5657
• a: 7.2431 ± 0.0002 Å
• b: 9.1369 ± 0.0003 Å
• c: 9.4709 ± 0.0003 Å
• α: 67.245 ± 0.001°
• β: 89.096 ± 0.001°
• γ: 67.767 ± 0.001°
• Cell volume: 528.73 ± 0.03 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: 0.0411
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No