Information card for entry 7157826

Structure parameters

• Formula: C20 H14 Cl2 O4
• Calculated formula: C20 H14 Cl2 O4
• SMILES: COC(=O)c1cc2ccc(cc2c(c1C(=O)OC)c1ccc(cc1)Cl)Cl
• Title of publication: Visible-light promoted oxidative cyclization of cinnamic acid derivatives using xanthone as the photocatalyst.
• Authors of publication: Zhao, Bin; Xu, Bo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 568 - 573
• a: 8.4191 ± 0.0002 Å
• b: 10.2779 ± 0.0002 Å
• c: 11.5069 ± 0.0003 Å
• α: 71.584 ± 0.001°
• β: 72.713 ± 0.001°
• γ: 72.084 ± 0.001°
• Cell volume: 876.57 ± 0.04 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No