Information card for entry 4514674

Structure parameters

• Formula: C19 H13 N O
• Calculated formula: C19 H13 N O
• SMILES: O=C(c1cc(c(C)c2c1cccc2)C#N)c1ccccc1
• Title of publication: Copper-Catalyzed [4+2]-Cycloadditions of Isoxazoles with 2-Alkynylbenzaldehydes To Access Distinct α-Carbonylnaphthalene Derivatives: C(3,4)- versus C(4,5)-Regioselectivity at Isoxazoles
• Authors of publication: Giri, Sovan Sundar; Liu, Rai-Shung
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 7328
• a: 7.861 ± 0.002 Å
• b: 9.282 ± 0.003 Å
• c: 9.934 ± 0.003 Å
• α: 83.675 ± 0.009°
• β: 72.702 ± 0.009°
• γ: 85.815 ± 0.009°
• Cell volume: 687.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No