Information card for entry 2210296

Structure parameters

• Chemical name: (1RS,2SR,6SR,7SR)-4,10-Dioxatricyclo[5.2.1.0^2,6^]dec-8-en-3-one
• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• SMILES: O1C(=O)[C@H]2[C@H]3O[C@H](C=C3)[C@H]2C1.O1C(=O)[C@@H]2[C@@H]3O[C@@H](C=C3)[C@@H]2C1
• Title of publication: (1<i>RS</i>,2<i>SR</i>,6<i>SR</i>,7<i>SR</i>)-4,10-Dioxatricyclo[5.2.1.0^2,6^]dec-8-en-3-one
• Authors of publication: Ustabaş, Reşat; Salamci, Emine; Çoruh, Ufuk; Vázquez-López, Ezequiel M.; Yavuz, Metin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4209 - o4210
• a: 17.11 ± 0.004 Å
• b: 5.4621 ± 0.0012 Å
• c: 17.129 ± 0.004 Å
• α: 90°
• β: 119.711 ± 0.004°
• γ: 90°
• Cell volume: 1390.4 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1061
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.2193
• Weighted residual factors for all reflections included in the refinement: 0.2323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes