Information card for entry 4031895

Structure parameters

• Formula: C15 H13 Cl O5
• Calculated formula: C15 H13 Cl O5
• SMILES: c1(oc(c(Cl)c1C(=O)OC)c1ccc(cc1)C)C(=O)OC
• Title of publication: Copper(I)/Ligand-Catalyzed 5-endo Radical Cyclization-Aromatization of 2,2,2-Trichloroethyl Vinyl Ethers: Synthesis of 2,3-Difunctionalized 4-Chlorofurans.
• Authors of publication: Ram, Ram N.; Gupta, Dharmendra Kumar; Soni, Vineet Kumar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 4
• Pages of publication: 1665 - 1674
• a: 7.17 ± 0.003 Å
• b: 9.128 ± 0.004 Å
• c: 11.218 ± 0.005 Å
• α: 98.826 ± 0.007°
• β: 90.908 ± 0.007°
• γ: 92.801 ± 0.007°
• Cell volume: 724.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0688
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No