Information card for entry 7153685

Structure parameters

• Formula: C17 H12 F N O2
• Calculated formula: C17 H12 F N O2
• SMILES: Cc1ccc(cc1)/C=C/c1c(=O)oc2c(cc(cc2)F)n1
• Title of publication: Palladium catalyzed N-H bond insertion and intramolecular cyclization cascade: the divergent synthesis of heterocyclics.
• Authors of publication: Ding, Dong; Liu, Gang; Xu, Guangyang; Li, Jian; Wang, Guoping; Sun, Jiangtao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 16
• Pages of publication: 2533 - 2537
• a: 11.395 ± 0.004 Å
• b: 7.21 ± 0.002 Å
• c: 17.653 ± 0.005 Å
• α: 90°
• β: 110.39 ± 0.018°
• γ: 90°
• Cell volume: 1359.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1061
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.2064
• Weighted residual factors for all reflections included in the refinement: 0.2428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No