Information card for entry 2211212

Structure parameters

• Chemical name: N-(4-Ethyl-7-fluoro-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)- 4-(methylsulfonyl)-2-nitrobenzamide acetonitrile solvate
• Formula: C20 H19 F N4 O7 S
• Calculated formula: C20 H19 F N4 O7 S
• SMILES: S(=O)(=O)(c1ccc(C(=O)Nc2c(F)cc3OCC(=O)N(c3c2)CC)c(N(=O)=O)c1)C.N#CC
• Title of publication: <i>N</i>-(4-Ethyl-7-fluoro-3-oxo-3,4-dihydro-2<i>H</i>-benzo[<i>b</i>][1,4]oxazin-6-yl)-4-(methylsulfonyl)-2-nitrobenzamide acetonitrile solvate
• Authors of publication: Huai-Lin Pang; Hai Yang; Du-Lin Yin; Chun-Hui Mao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5165 - o5166
• a: 9.069 ± 0.004 Å
• b: 9.722 ± 0.005 Å
• c: 11.943 ± 0.006 Å
• α: 92.371 ± 0.014°
• β: 97.075 ± 0.008°
• γ: 91.242 ± 0.012°
• Cell volume: 1043.7 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes