Information card for entry 4514672

Structure parameters

• Formula: C18 H11 N O
• Calculated formula: C18 H11 N O
• SMILES: O=C(c1ccccc1)c1c2ccccc2cc(C#N)c1
• 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: 8.2853 ± 0.0005 Å
• b: 31.984 ± 0.0018 Å
• c: 19.542 ± 0.0011 Å
• α: 90°
• β: 93.546 ± 0.003°
• γ: 90°
• Cell volume: 5168.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0723
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No