Information card for entry 7153606

Structure parameters

• Formula: C26 H26 N2 O
• Calculated formula: C26 H26 N2 O
• Title of publication: Unexpected regio- and chemoselectivity of cationic gold-catalyzed cycloisomerizations of propargylureas: access to tetrasubstituted 3,4-dihydropyrimidin-2(1H)-ones.
• Authors of publication: Pereshivko, Olga P.; Peshkov, Vsevolod A.; Peshkov, Anatoly A.; Jacobs, Jeroen; Van Meervelt, Luc; Van der Eycken, Erik V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 1741 - 1750
• a: 9.963 ± 0.0009 Å
• b: 10.2126 ± 0.0005 Å
• c: 21.0844 ± 0.0018 Å
• α: 90°
• β: 97.452 ± 0.01°
• γ: 90°
• Cell volume: 2127.2 ± 0.3 ų
• Cell temperature: 100.5 ± 0.9 K
• Ambient diffraction temperature: 100.5 ± 0.9 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No