Information card for entry 7224411

Structure parameters

• Chemical name: 1,4-Bis(4-chlorophenyl)-2-hydroxybutane-1,4-dione
• Formula: C16 H12 Cl2 O3
• Calculated formula: C16 H12 Cl2 O3
• SMILES: c1cc(ccc1C(=O)C(CC(=O)c1ccc(cc1)Cl)O)Cl
• Title of publication: A novel coupling reaction of α-halo ketones promoted by SmI3/CuI
• Authors of publication: Liu, Yongjun; Zhao, Hengmin; Tian, Guang; Du, Feng; Qi, Yan; Wen, Yonghong
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 34.8 ± 0.008 Å
• b: 7.4221 ± 0.0014 Å
• c: 5.6535 ± 0.0013 Å
• α: 90°
• β: 95.925 ± 0.002°
• γ: 90°
• Cell volume: 1452.4 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No