Information card for entry 4027681

Structure parameters

• Formula: C15 H14 F N5 O8
• Calculated formula: C15 H14 F N5 O8
• SMILES: n1(=O)c(C)nc(F)c2CCCCc12.c1(O)c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O
• 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: 11.4647 ± 0.0005 Å
• b: 20.6943 ± 0.0006 Å
• c: 17.0214 ± 0.0007 Å
• α: 90°
• β: 104.283 ± 0.003°
• γ: 90°
• Cell volume: 3913.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.1531
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.71
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No