Information card for entry 7152997

Structure parameters

• Formula: C23 H22 F3 N3 O2
• Calculated formula: C23 H22 F3 N3 O2
• SMILES: c12c(cc(cc1[C@@H]([C@@]1(C(=O)N(C(=O)N(C1=N2)C)C)Cc1ccccc1)C(F)(F)F)C)C.c12c(cc(cc1[C@H]([C@]1(C(=O)N(C(=O)N(C1=N2)C)C)Cc1ccccc1)C(F)(F)F)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: 8.6107 ± 0.0007 Å
• b: 11.0873 ± 0.001 Å
• c: 11.3982 ± 0.001 Å
• α: 102.613 ± 0.005°
• β: 91.556 ± 0.006°
• γ: 106.607 ± 0.005°
• Cell volume: 1012.95 ± 0.16 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: 0.0856
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No