Information card for entry 2213245

Structure parameters

• Chemical name: 2-{4-[(<i>E</i>)-2,3-Diiodoallyl]-7-fluoro-3-oxo-3,4-dihydro-2<i>H</i>- benzo[<i>b</i>][1,4]oxazin-6-yl}-2,3,4,5,6,7-hexahydro-1<i>H</i>-isoindole- 1,3-dione
• Formula: C19 H15 F I2 N2 O4
• Calculated formula: C19 H15 F I2 N2 O4
• SMILES: I\C=C(I)/CN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc12
• Title of publication: 2-{4-[(<i>E</i>)-2,3-Diiodoallyl]-7-fluoro-3-oxo-3,4-dihydro-2<i>H</i>-benzo[<i>b</i>][1,4]oxazin-6-yl}-2,3,4,5,6,7-hexahydro-1<i>H</i>-isoindole-1,3-dione
• Authors of publication: Huai-Lin Pang; Yin Huang; Du-Lin Yin; Hai Yang; Wen-An Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2742 - o2742
• a: 23.118 ± 0.004 Å
• b: 13.926 ± 0.002 Å
• c: 14.975 ± 0.003 Å
• α: 90°
• β: 123.266 ± 0.002°
• γ: 90°
• Cell volume: 4031.1 ± 1.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes