Information card for entry 4120159

Structure parameters

• Formula: C28 H25 N O2
• Calculated formula: C28 H25 N O2
• SMILES: O=C1N(c2c(C(=O)C31C(=C(c1ccccc31)C(C)(C)C)c1ccccc1)cccc2)C
• 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: 9.7088 ± 0.0003 Å
• b: 11.6094 ± 0.0004 Å
• c: 19.1012 ± 0.0007 Å
• α: 90°
• β: 98.573 ± 0.003°
• γ: 90°
• Cell volume: 2128.9 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0727
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes