Information card for entry 1546432

Structure parameters

• Formula: C19 H16 O4
• Calculated formula: C19 H16 O4
• SMILES: O1C(=O)C(=C[C@H]([C@@H]1c1ccccc1)c1ccccc1)C(=O)OC.O1C(=O)C(=C[C@@H]([C@H]1c1ccccc1)c1ccccc1)C(=O)OC
• Title of publication: Styrylmalonates as an Alternative to Donor‒Acceptor Cyclopropanes in the Reactions with Aldehydes: A Route to 5,6-Dihydropyran-2-ones
• Authors of publication: Borisov, Denis D.; Novikov, Roman A.; Eltysheva, Anna S.; Tkachev, Yaroslav V.; Tomilov, Yury V.
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 6.3646 ± 0.0007 Å
• b: 17.4661 ± 0.0018 Å
• c: 27.475 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3054.3 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No