Information card for entry 2204402

Structure parameters

• Chemical name: 3-Chloro-N-(7-fluoro-3-oxo-4-(prop-2-ynyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl)- 2,2-dimethylpropionamide
• Formula: C16 H16 Cl F N2 O3
• Calculated formula: C16 H16 Cl F N2 O3
• SMILES: ClCC(C(=O)Nc1c(F)cc2OCC(=O)N(c2c1)CC#C)(C)C
• Title of publication: 3-Chloro-<i>N</i>-[7-fluoro-3-oxo-4-(prop-2-ynyl)-3,4-dihydro-2<i>H</i>-1,4-benzoxazin-6-yl]-2,2-dimethylpropionamide
• Authors of publication: Cao, De-Yong; Chen, Li-Gong; Song, Jian; Feng, Rong-Xiu; Lou, Ke-Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1788 - o1789
• a: 13.292 ± 0.004 Å
• b: 7.529 ± 0.002 Å
• c: 17.213 ± 0.005 Å
• α: 90°
• β: 111.607 ± 0.005°
• γ: 90°
• Cell volume: 1601.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes