Information card for entry 4128143

Structure parameters

• Formula: C22 H26 N2 O4 S
• Calculated formula: C22 H26 N2 O4 S
• SMILES: S(=O)(=O)(N/N=C(/[C@@]12[C@@H]3CC[C@H](OC2=O)[C@]13C1=CCCCC1)C)c1ccc(cc1)C.S(=O)(=O)(N/N=C(/[C@]12[C@H]3CC[C@@H](OC2=O)[C@@]13C1=CCCCC1)C)c1ccc(cc1)C
• 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: 19.3346 ± 0.001 Å
• b: 21.5305 ± 0.0011 Å
• c: 9.9784 ± 0.0005 Å
• α: 90.199 ± 0.003°
• β: 93.729 ± 0.003°
• γ: 90.81 ± 0.003°
• Cell volume: 4144.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1406
• Residual factor for significantly intense reflections: 0.0907
• Weighted residual factors for significantly intense reflections: 0.2272
• Weighted residual factors for all reflections included in the refinement: 0.2638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No