Information card for entry 4515705

Structure parameters

• Formula: C20 H18 O8
• Calculated formula: C20 H18 O8
• SMILES: c1(cc(c(C(=O)OC)cc1)C(=O)OC)c1cc(c(cc1)C(=O)OC)C(=O)OC
• Title of publication: Mechanistic Insights on Pd/Cu-Catalyzed Dehydrogenative Coupling of Dimethyl Phthalate
• Authors of publication: Hirano, Masafumi; Sano, Kosuke; Kanazawa, Yuki; Komine, Nobuyuki; Maeno, Zen; Mitsudome, Takato; Takaya, Hikaru
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 5827
• a: 18.828 ± 0.011 Å
• b: 8.059 ± 0.005 Å
• c: 12.153 ± 0.008 Å
• α: 90°
• β: 91.24 ± 0.008°
• γ: 90°
• Cell volume: 1844 ± 2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No