Information card for entry 8103297

Structure parameters

• Formula: C16 H11 Br Cl N O2
• Calculated formula: C16 H11 Br Cl N O2
• SMILES: Brc1ccc(cc1)C1=C(COC1=O)Nc1ccc(cc1)Cl
• Title of publication: Crystal structure of 3-(4-bromophenyl)-4-(4-chlorophenylamino)furan-2(5H)-one, C16H11BrClNO2
• Authors of publication: Wanxi Peng; Fengjuan Wu; Lansheng Wang; Qiu Xu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 1
• Pages of publication: 61
• a: 25.3007 ± 0.0012 Å
• b: 51.746 ± 0.002 Å
• c: 4.5806 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5997 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No