Information card for entry 1555710

Structure parameters

• Formula: C14 H8 F N O2
• Calculated formula: C14 H8 F N O2
• SMILES: Fc1ccc(c2oc(=O)c3ccccc3n2)cc1
• Title of publication: Selective Oxidative Decarbonylative Cleavage of Unstrained C(sp(3))-C(sp(2)) Bond: Synthesis of Substituted Benzoxazinones.
• Authors of publication: Verma, Ajay; Kumar, Sangit
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 4388 - 4391
• a: 12.021 ± 0.002 Å
• b: 3.7932 ± 0.0006 Å
• c: 23.197 ± 0.004 Å
• α: 90°
• β: 90.203 ± 0.007°
• γ: 90°
• Cell volume: 1057.7 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No