Information card for entry 7152992

Structure parameters

• Formula: C15 H12 Cl F2 N3 O3
• Calculated formula: C15 H12 Cl F2 N3 O3
• SMILES: ClC(F)(F)c1c2c(nc3N(C(=O)N(C(=O)c13)C)C)c(OC)ccc2
• 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: 8.6849 ± 0.0007 Å
• b: 9.3993 ± 0.0004 Å
• c: 10.0441 ± 0.0004 Å
• α: 115.546 ± 0.002°
• β: 101.079 ± 0.002°
• γ: 98.711 ± 0.003°
• Cell volume: 700.09 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No