Information card for entry 4027680

Structure parameters

• Formula: C18 H22 Cl2 Cu F2 N4 O2
• Calculated formula: C18 H22 Cl2 Cu F2 N4 O2
• SMILES: c1(n(=[O][Cu]([O]=n2c(nc(c3CCCCc23)F)C)(Cl)Cl)c2c(c(F)n1)CCCC2)C
• Title of publication: Three-Component Heterocyclization ofgem-Bromofluorocyclopropanes with NOBF4: Access to 4-Fluoropyrimidine N-Oxides
• Authors of publication: Kseniya N. Sedenkova; Elena B. Averina; Yuri K. Grishin; Andrei G. Kutateladze; Victor B. Rybakov; Tamara S. Kuznetsova; Nikolay S. Zefirov
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9893 - 9899
• a: 7.0434 ± 0.0003 Å
• b: 15.9831 ± 0.0007 Å
• c: 9.6404 ± 0.0004 Å
• α: 90°
• β: 109.773 ± 0.003°
• γ: 90°
• Cell volume: 1021.28 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• 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: 0.1015
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.775
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No