Information card for entry 4118857

Structure parameters

• Formula: C14 H14 O4
• Calculated formula: C14 H14 O4
• SMILES: O(c1c2c(c(OC)cc1)C=C[C@H]1[C@@H]2[C@@H]1C(=O)O)C.O(c1c2c(c(OC)cc1)C=C[C@@H]1[C@H]2[C@H]1C(=O)O)C
• Title of publication: Domino Inverse Electron-Demand Diels-Alder/Cyclopropanation Reaction of Diazines Catalyzed by a Bidentate Lewis Acid
• Authors of publication: Simon N. Kessler; Markus Neuburger; Hermann A. Wegner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17885 - 17888
• a: 7.9941 ± 0.0002 Å
• b: 8.7241 ± 0.0003 Å
• c: 8.9308 ± 0.0003 Å
• α: 85.784 ± 0.002°
• β: 70.323 ± 0.002°
• γ: 81.371 ± 0.002°
• Cell volume: 579.66 ± 0.03 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.0407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No