Information card for entry 4514675

Structure parameters

• Formula: C30 H22 O3
• Calculated formula: C30 H22 O3
• SMILES: O1C(=Cc2c([C@@H]1[C@H](C(=O)c1ccccc1)c1c(cccc1)C=O)cccc2)c1ccccc1.O1C(=Cc2c([C@H]1[C@@H](C(=O)c1ccccc1)c1c(C=O)cccc1)cccc2)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: 24.6109 ± 0.0019 Å
• b: 12.239 ± 0.0008 Å
• c: 14.7299 ± 0.001 Å
• α: 90°
• β: 98.22 ± 0.003°
• γ: 90°
• Cell volume: 4391.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0825
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No