Information card for entry 4128142

Structure parameters

• Formula: C15 H18 O3
• Calculated formula: C15 H18 O3
• SMILES: [C@@]123C4=CCC[C@@H]4OC(=O)[C@@H]1C(=O)C[C@H]2CCCC3.[C@]123C4=CCC[C@H]4OC(=O)[C@H]1C(=O)C[C@@H]2CCCC3
• Title of publication: An Unexpected Ireland-Claisen Rearrangement Cascade During the Synthesis of the Tricyclic Core of Curcusone C: Mechanistic Elucidation by Trial-and-Error and Automatic Artificial Force-Induced Reaction (AFIR) Computations.
• Authors of publication: Lee, Chung Whan; Taylor, Buck L. H.; Petrova, Galina P.; Patel, Ashay; Morokuma, Keiji; Houk, K. N.; Stoltz, Brian M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 17
• Pages of publication: 6995 - 7004
• a: 8.0015 ± 0.0004 Å
• b: 10.2072 ± 0.0006 Å
• c: 14.8838 ± 0.0008 Å
• α: 90°
• β: 90.669 ± 0.003°
• γ: 90°
• Cell volume: 1215.52 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0511
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.756
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No