Information card for entry 4120163

Structure parameters

• Formula: C24 H19 N O4 S
• Calculated formula: C24 H19 N O4 S
• SMILES: S(=O)(=O)(CC1Oc2c(c(=O)n(c3c2c1ccc3)C)c1ccccc1)c1ccccc1
• Title of publication: Catalyst-Controlled Divergent C-H Functionalization of Unsymmetrical 2-Aryl Cyclic 1,3-Dicarbonyl Compounds with Alkynes and Alkenes
• Authors of publication: Johnathon D. Dooley; Suresh Reddy Chidipudi; Hon Wai Lam
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10829 - 10836
• a: 11.0793 ± 0.0003 Å
• b: 8.2902 ± 0.0002 Å
• c: 21.2285 ± 0.0006 Å
• α: 90°
• β: 93.035 ± 0.003°
• γ: 90°
• Cell volume: 1947.09 ± 0.09 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes