Information card for entry 1554260

Structure parameters

• Chemical name: 9-Methyl-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-amine
• Formula: C11 H13 N O2
• Calculated formula: C11 H13 N O2
• SMILES: Nc1cc2[C@@H]3CO[C@@](Oc2cc1)(C)C3.Nc1cc2[C@H]3CO[C@](Oc2cc1)(C)C3
• 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: 5.565 ± 0.001 Å
• b: 17.417 ± 0.006 Å
• c: 19.97 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1935.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No