Information card for entry 4120157

Structure parameters

• Formula: C30 H21 N O2
• Calculated formula: C30 H21 N O2
• SMILES: O=C1N(c2ccccc2C(=O)C21C(=C(c1ccccc21)c1ccccc1)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: 16.7804 ± 0.0002 Å
• b: 9.29733 ± 0.00011 Å
• c: 13.69152 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2136.05 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0317
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes