Information card for entry 4131051

Structure parameters

• Formula: C29 H23 N O S
• Calculated formula: C29 H23 N O S
• SMILES: S(/C(=C1/C(=O)N(c2c1cccc2)Cc1ccccc1)c1ccccc1)Cc1ccccc1
• 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: 21.2078 ± 0.0016 Å
• b: 5.8592 ± 0.0004 Å
• c: 18.1652 ± 0.0013 Å
• α: 90°
• β: 100.455 ± 0.002°
• γ: 90°
• Cell volume: 2219.7 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.0545
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No