Information card for entry 1554263

Structure parameters

• Chemical name: 6-Methoxy-9-methyl-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
• Formula: C12 H14 O3
• Calculated formula: C12 H14 O3
• SMILES: O1[C@@]2(Oc3c([C@H](C1)C2)cccc3OC)C.O1[C@]2(Oc3c([C@@H](C1)C2)cccc3OC)C
• Title of publication: Domino construction of a bullataketal core via double bond cleavage in activated dihydrofurans
• Authors of publication: Ivanov, Konstantin L.; Vatsouro, Ivan M.; Bezzubov, Stanislav I.; Melnikov, Mikhail Ya.; Budynina, Ekaterina M.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 1655
• a: 8.638 ± 0.003 Å
• b: 15.409 ± 0.007 Å
• c: 8.594 ± 0.002 Å
• α: 90°
• β: 111.43 ± 0.02°
• γ: 90°
• Cell volume: 1064.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No