Information card for entry 4131052

Structure parameters

• Formula: C22 H15 Cl F N O
• Calculated formula: C22 H15 Cl F N O
• SMILES: Cl/C(=C1\C(=O)N(c2c1cc(F)cc2)Cc1ccccc1)c1ccccc1
• Title of publication: Stereoselective Synthesis of Methylene Oxindoles via Palladium(II)-Catalyzed Intramolecular Cross-Coupling of Carbamoyl Chlorides.
• Authors of publication: Le, Christine M.; Sperger, Theresa; Fu, Rui; Hou, Xiao; Lim, Yong Hwan; Schoenebeck, Franziska; Lautens, Mark
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 43
• Pages of publication: 14441 - 14448
• a: 9.412 ± 0.0007 Å
• b: 10.3695 ± 0.0008 Å
• c: 17.6799 ± 0.0011 Å
• α: 90°
• β: 98.188 ± 0.005°
• γ: 90°
• Cell volume: 1707.9 ± 0.2 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• 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: 0.0546
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No