Information card for entry 4514671

Structure parameters

• Formula: C25 H19 N O2
• Calculated formula: C25 H19 N O2
• SMILES: O=C(Cc1ccccc1)c1c(N)c(C(=O)c2ccccc2)c2c(c1)cccc2
• 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: 15.6269 ± 0.001 Å
• b: 10.8792 ± 0.0007 Å
• c: 22.0724 ± 0.0015 Å
• α: 90°
• β: 100.839 ± 0.002°
• γ: 90°
• Cell volume: 3685.5 ± 0.4 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No