Information card for entry 4120160

Structure parameters

• Formula: C30 H21 N O2
• Calculated formula: C30 H21 N O2
• SMILES: N1(c2cccc3c2C(OC(=C3c2ccccc2)c2ccccc2)=C(C1=O)c1ccccc1)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: 5.4774 ± 0.0004 Å
• b: 16.6056 ± 0.0012 Å
• c: 23.5794 ± 0.0018 Å
• α: 90°
• β: 95.581 ± 0.007°
• γ: 90°
• Cell volume: 2134.5 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes