Information card for entry 1506540

Structure parameters

• Formula: C20 H16 O6
• Calculated formula: C20 H16 O6
• SMILES: O=C(c1ccccc1)C(=C(C(=O)c1ccccc1)\C(=O)OC)\C(=O)OC
• Title of publication: Pyridine-catalyzed addition of diaryl-1,2-diones to dimethyl butynedioate leading to the formation of 1,2-diaroyl dimethyl maleates via an unprecedented rearrangement.
• Authors of publication: Nair, Vijay; Pillai, Abhilash N.; Menon, Rajeev S.; Suresh, Eringathodi
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 1189 - 1191
• a: 8.0389 ± 0.0011 Å
• b: 14.888 ± 0.002 Å
• c: 14.573 ± 0.002 Å
• α: 90°
• β: 100.433 ± 0.003°
• γ: 90°
• Cell volume: 1715.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No