Information card for entry 1546433

Structure parameters

• Formula: C17 H13 N O7
• Calculated formula: C17 H13 N O7
• SMILES: O1C(=O)C(=C[C@@H]([C@H]1c1oc(cc1)N(=O)=O)c1ccccc1)C(=O)OC.O1C(=O)C(=C[C@H]([C@@H]1c1oc(cc1)N(=O)=O)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: 11.018 ± 0.003 Å
• b: 8.6442 ± 0.0019 Å
• c: 16.608 ± 0.004 Å
• α: 90°
• β: 100.195 ± 0.005°
• γ: 90°
• Cell volume: 1556.8 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1419
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No