Information card for entry 2231227

Structure parameters

• Chemical name: (1<i>R</i>,2<i>R</i>,3<i>R</i>,4<i>S</i>,5<i>S</i>)-3-Methyl-8- oxabicyclo[3.2.1]oct-6-ene-2,4-diyl diacetate
• Formula: C12 H16 O5
• Calculated formula: C12 H16 O5
• SMILES: C[C@@H]1[C@H](OC(=O)C)[C@@H]2C=C[C@H]([C@@H]1OC(=O)C)O2.C[C@H]1[C@@H](OC(=O)C)[C@H]2C=C[C@@H]([C@H]1OC(=O)C)O2
• Title of publication: (1<i>R</i>,2<i>R</i>,3<i>R</i>,4<i>S</i>,5<i>S</i>)-3-Methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-diyl diacetate
• Authors of publication: Tafeenko, Viktor A.; Aslanov, Leonid A.; Proskurnina, Marina V.; Sosonyuk, Sergei E.; Khlevin, Dmitrii A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2127 - o2128
• a: 6.868 ± 0.0012 Å
• b: 12.295 ± 0.004 Å
• c: 14.12 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1192.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes