Information card for entry 4122141

Structure parameters

• Formula: C19 H26 O3
• Calculated formula: C19 H26 O3
• SMILES: O=C1[C@H]2CCCC=C([C@@H]3CC[C@](C=C)(C)[C@H]([C@H]3C1)C(=O)O)C2.O=C1[C@@H]2CCCC=C([C@H]3CC[C@@](C=C)(C)[C@@H]([C@@H]3C1)C(=O)O)C2
• 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: 6.415 ± 0.003 Å
• b: 11.466 ± 0.006 Å
• c: 12.007 ± 0.006 Å
• α: 110.702 ± 0.01°
• β: 93.082 ± 0.009°
• γ: 97.855 ± 0.01°
• Cell volume: 813.4 ± 0.7 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2172
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No