Information card for entry 4122140

Structure parameters

• Formula: C20 H28 O3
• Calculated formula: C20 H28 O3
• SMILES: O[C@]12[C@@H]3C(=CCCC(=CC[C@H](C=C1)C(=O)OC)C)C[C@H]2CCC3
• Title of publication: Design, development, mechanistic elucidation, and rational optimization of a tandem ireland claisen/cope rearrangement reaction for rapid access to the (iso)cyclocitrinol core.
• Authors of publication: Plummer, Christopher W.; Wei, Carolyn S.; Yozwiak, Carrie E.; Soheili, Arash; Smithback, Sara O.; Leighton, James L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 28
• Pages of publication: 9878 - 9881
• a: 18.803 ± 0.005 Å
• b: 6.1937 ± 0.0015 Å
• c: 16.084 ± 0.004 Å
• α: 90°
• β: 110.666 ± 0.004°
• γ: 90°
• Cell volume: 1752.6 ± 0.8 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No