Information card for entry 1506177

Structure parameters

• Formula: C10 H12 O4
• Calculated formula: C10 H12 O4
• SMILES: O1C[C@@]23[C@@H]([C@@H]([C@H]2C1)C(=O)OC)[C@@H]1O[C@H]31.O1C[C@]23[C@H]([C@H]([C@@H]2C1)C(=O)OC)[C@H]1O[C@@H]31
• Title of publication: Functionalized oxepines via fragmentation of highly strained epoxides.
• Authors of publication: Leyhane, Andrew J.; Snapper, Marc L.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5183 - 5186
• a: 6.068 ± 0.0006 Å
• b: 10.6903 ± 0.001 Å
• c: 14.2193 ± 0.0014 Å
• α: 90°
• β: 92.64 ± 0.002°
• γ: 90°
• Cell volume: 921.41 ± 0.15 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0578
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No