Information card for entry 8103378

Structure parameters

• Formula: C16 H10 Br Cl2 N O2
• Calculated formula: C16 H10 Br Cl2 N O2
• SMILES: Brc1cc(ccc1)C1=C(COC1=O)Nc1cc(cc(c1)Cl)Cl
• Title of publication: Crystal structure of 3-(3-bromophenyl)-4-(3,5-dichlorophenylamino)furan-2(5H)-one, C16H10BrCl2NO2
• Authors of publication: Wan-Xi Peng; Cui Le
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 267
• a: 7.6061 ± 0.0006 Å
• b: 9.4475 ± 0.0008 Å
• c: 21.6928 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1558.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No