Information card for entry 7152996

Structure parameters

• Formula: C16 H13 Cl F3 N3 O2
• Calculated formula: C16 H13 Cl F3 N3 O2
• SMILES: ClCCc1cccc2c(c3C(=O)N(C(=O)N(c3nc12)C)C)C(F)(F)F
• 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: 19.9679 ± 0.0008 Å
• b: 20.1167 ± 0.0008 Å
• c: 16.4722 ± 0.0007 Å
• α: 90°
• β: 111.103 ± 0.002°
• γ: 90°
• Cell volume: 6172.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0643
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No