Information card for entry 7152991

Structure parameters

• Formula: C16 H14 F3 N3 O3
• Calculated formula: C16 H14 F3 N3 O3
• SMILES: FC(F)(F)c1c2c(nc3N(C(=O)N(C(=O)c13)C)C)ccc(OCC)c2
• Title of publication: Synthesis and reactivity of 5-polyfluoroalkyl-5-deazaalloxazines.
• Authors of publication: Dudkin, Sergii; Iaroshenko, Viktor O.; Sosnovskikh, Vyacheslav Ya; Tolmachev, Andrey A.; Villinger, Alexander; Langer, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 32
• Pages of publication: 5351 - 5361
• a: 7.6951 ± 0.0003 Å
• b: 10.1134 ± 0.0005 Å
• c: 10.9054 ± 0.0005 Å
• α: 65.724 ± 0.002°
• β: 82.426 ± 0.002°
• γ: 71.772 ± 0.002°
• Cell volume: 734.82 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No