Information card for entry 4030096

Structure parameters

• Chemical name: 3-methoxy-1,9-dimethyl-10-oxatricyclo[7.3.1.0]-trideca-2,4,6-triene
• Formula: C15 H20 O2
• Calculated formula: C15 H20 O2
• SMILES: O1CC[C@]2(C[C@@]1(Cc1cccc(OC)c21)C)C.O1CC[C@@]2(C[C@]1(Cc1cccc(OC)c21)C)C
• Title of publication: Variants of the Prins cyclization for the synthesis of terpenoid spiroethers and oxabicyclo[3.3.1]nonane-derivatives.
• Authors of publication: Weidmann, Verena; Ploog, Jasper; Kliewer, Serge; Schaffrath, Mathias; Maison, Wolfgang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10123
• a: 7.8492 ± 0.0003 Å
• b: 16.3878 ± 0.0006 Å
• c: 10.0647 ± 0.0004 Å
• α: 90°
• β: 108.712 ± 0.005°
• γ: 90°
• Cell volume: 1226.2 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0882
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2106
• Weighted residual factors for all reflections included in the refinement: 0.2267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No