Information card for entry 4036275

Structure parameters

• Formula: C15 H11 Cl3 N0 O3 S2
• Calculated formula: C15 H11 Cl3 O3 S2
• SMILES: S1C(=C2C(=O)c3ccc(cc3C(=O)C2=O)C)SCC1.ClC(Cl)Cl
• Title of publication: Friedel-Crafts Coupling of Electron-Deficient Benzoylacetones Tuned by Remote Electronic Effects.
• Authors of publication: Luo, Hongmei; Pan, Ling; Xu, Xianxiu; Liu, Qun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 8282 - 8289
• a: 5.6891 ± 0.0005 Å
• b: 10.2427 ± 0.0009 Å
• c: 15.0808 ± 0.0013 Å
• α: 107.955 ± 0.001°
• β: 91.44 ± 0.002°
• γ: 94.341 ± 0.002°
• Cell volume: 832.5 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No