Information card for entry 7152990

Structure parameters

• Formula: C15 H14 F3 N3 O3
• Calculated formula: C15 H14 F3 N3 O3
• SMILES: N1(C(=O)N(C2N[C@@H](O[C@H](C=2C1=O)C(F)(F)F)c1ccccc1)C)C.N1(C(=O)N(C2N[C@H](O[C@@H](C=2C1=O)C(F)(F)F)c1ccccc1)C)C
• 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: 17.9524 ± 0.0003 Å
• b: 6.2046 ± 0.0001 Å
• c: 14.3442 ± 0.0002 Å
• α: 90°
• β: 109.148 ± 0.001°
• γ: 90°
• Cell volume: 1509.37 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No