Information card for entry 7152995

Structure parameters

• Formula: C16 H14 F3 N3 O3
• Calculated formula: C16 H14 F3 N3 O3
• SMILES: C1(=O)C2C(c3cccc4CCN(c34)C=2N(C(=O)N1C)C)(C(F)(F)F)O
• 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: 7.4835 ± 0.0003 Å
• b: 8.592 ± 0.0003 Å
• c: 11.4002 ± 0.0004 Å
• α: 92.445 ± 0.002°
• β: 104.16 ± 0.002°
• γ: 93.761 ± 0.002°
• Cell volume: 707.9 ± 0.05 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: 0.0472
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No