Information card for entry 1506178

Structure parameters

• Formula: C14 H13 N2 O8
• Calculated formula: C16 H14 N2 O8
• SMILES: O=C(c1cc(cc(c1)N(=O)=O)N(=O)=O)OC[C@H]1[C@H]2C(=COC=C1)COC2.O=C(c1cc(cc(c1)N(=O)=O)N(=O)=O)OC[C@@H]1[C@@H]2C(=COC=C1)COC2
• 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: 10.7652 ± 0.0015 Å
• b: 5.778 ± 0.0009 Å
• c: 25.226 ± 0.004 Å
• α: 90°
• β: 96.903 ± 0.004°
• γ: 90°
• Cell volume: 1557.7 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1077
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.2628
• Weighted residual factors for all reflections included in the refinement: 0.2731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No