Information card for entry 4131053

Structure parameters

• Formula: C16 H12 Cl N O
• Calculated formula: C16 H12 Cl N O
• SMILES: Clc1c(c(=O)n(c2c1cccc2)C)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: 12.0485 ± 0.0003 Å
• b: 19.1202 ± 0.0005 Å
• c: 5.4934 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1265.51 ± 0.05 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No