Information card for entry 4032461

Structure parameters

• Common name: Benzoxazinone
• Chemical name: 'Pentafluoro benzoxazinone'
• Formula: C15 H8 F5 N O2
• Calculated formula: C15 H8 F5 N O2
• SMILES: Fc1c(C2OC(=O)c3c(N2)cccc3C)c(F)c(F)c(F)c1F
• Title of publication: Secondary Interactions Arrest the Hemiaminal Intermediate To Invert the Modus Operandi of Schiff Base Reaction: A Route to Benzoxazinones.
• Authors of publication: Patel, Ketan; Deshmukh, Satej S.; Bodkhe, Dnyaneshwar; Mane, Manoj; Vanka, Kumar; Shinde, Dinesh; Rajamohanan, Pattuparambil R.; Nandi, Shyamapada; Vaidhyanathan, Ramanathan; Chikkali, Samir H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 8
• Pages of publication: 4342 - 4351
• a: 10.971 ± 0.003 Å
• b: 9.801 ± 0.002 Å
• c: 24.597 ± 0.005 Å
• α: 90°
• β: 95.854 ± 0.014°
• γ: 90°
• Cell volume: 2631 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1305
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No