Information card for entry 1554262

Structure parameters

• Chemical name: 4-Bromo-6-ethoxy-9-methyl-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
• Formula: C13 H15 Br O3
• Calculated formula: C13 H15 Br O3
• SMILES: C[C@@]12C[C@@H](CO1)c1c(c(cc(c1)Br)OCC)O2.C[C@]12C[C@H](CO1)c1c(c(cc(c1)Br)OCC)O2
• 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: 9.9233 ± 0.0007 Å
• b: 15.1382 ± 0.001 Å
• c: 8.9089 ± 0.0006 Å
• α: 90°
• β: 105.815 ± 0.001°
• γ: 90°
• Cell volume: 1287.64 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0323
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No