Information card for entry 2229410

Structure parameters

• Chemical name: 3-(2,4-Difluoroanilino)-9-nitrodibenzo[<i>b</i>,<i>e</i>]oxepin- 11(6<i>H</i>)-one
• Formula: C20 H12 F2 N2 O4
• Calculated formula: C20 H12 F2 N2 O4
• SMILES: O1c2cc(ccc2C(=O)c2cc(ccc2C1)N(=O)=O)Nc1ccc(cc1F)F
• Title of publication: 3-(2,4-Difluoroanilino)-9-nitrodibenzo[<i>b</i>,<i>e</i>]oxepin-11(6<i>H</i>)-one
• Authors of publication: Baur, Benjamin; Schollmeyer, Dieter; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o555
• a: 27.0813 ± 0.0015 Å
• b: 13.0411 ± 0.0008 Å
• c: 4.5998 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1624.51 ± 0.15 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes