Information card for entry 4030097

Structure parameters

• Chemical name: 1-methyl-14-oxatetracyclo[11.3.1.0.0]heptadeca-2,4,6-triene
• Formula: C17 H22 O
• Calculated formula: C17 H22 O
• SMILES: O1CC[C@@]2(C[C@]31[C@H](CCCC3)c1c2cccc1)C.O1CC[C@]2(C[C@@]31[C@@H](CCCC3)c1c2cccc1)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: 8.5964 ± 0.0017 Å
• b: 17.998 ± 0.004 Å
• c: 8.9574 ± 0.0018 Å
• α: 90°
• β: 108.73 ± 0.03°
• γ: 90°
• Cell volume: 1312.5 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No