Information card for entry 2204105

Structure parameters

• Chemical name: 2-[7-Fluoro-3,4-dihydro-4-(3-iodoprop-2-ynyl)-3-oxo-2H-1,4-benzoxazin-6-yl]- 4,5,6,7-tetrahydro-2H-isoindole-1,3-dione
• Formula: C19 H14 F I N2 O4
• Calculated formula: C19 H14 F I N2 O4
• SMILES: IC#CCN1C(=O)COc2c1cc(N1C(=O)C3=C(C1=O)CCCC3)c(F)c2
• Title of publication: 2-[7-Fluoro-3,4-dihydro-4-(3-iodoprop-2-ynyl)-3-oxo-2H-1,4-benzoxazin-6-yl]- 4,5,6,7-tetrahydro-2H-isoindole-1,3-dione
• Authors of publication: Hou, Zhong-Ke; Ren, Ye-Guo; Huang, Ming-Zhi; Song, Jian; Chen, Li-Gong
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1335 - o1336
• a: 9.613 ± 0.004 Å
• b: 11.759 ± 0.005 Å
• c: 16.571 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1873.1 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No