Information card for entry 1504287

Structure parameters

• Formula: C7 H8 O4
• Calculated formula: C7 H8 O4
• SMILES: C1(=O)C[C@@H]2C(=O)O[C@H]([C@@H]2O1)C
• Title of publication: Stereoselective synthesis of donor-acceptor substituted cyclopropafuranones by intramolecular cyclopropanation of vinylogous carbonates: divergent synthesis of tetrahydrofuran-3-one, tetrahydropyran-3-one, and lactones.
• Authors of publication: Gharpure, Santosh J.; Shukla, Manoj K.; Vijayasree, U.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 23
• Pages of publication: 5466 - 5469
• a: 6.1758 ± 0.0004 Å
• b: 9.0571 ± 0.0008 Å
• c: 12.9827 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 726.19 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No