Information card for entry 4118499

Structure parameters

• Formula: C14 H20 O4
• Calculated formula: C14 H20 O4
• SMILES: O(C(=O)[C@H]1[C@]2(OC(=O)C(=C(C)C)C2)[C@H](CC1)C)C.O(C(=O)[C@@H]1[C@@]2(OC(=O)C(=C(C)C)C2)[C@@H](CC1)C)C
• Title of publication: Dyotropic Rearrangements of Fused Tricyclic β-Lactones: Application to the Synthesis of (-)-Curcumanolide A and (-)-Curcumalactone
• Authors of publication: Carolyn A. Leverett; Vikram C. Purohit; Alex G. Johnson; Rebecca L. Davis; Dean J. Tantillo; Daniel Romo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 13348 - 13356
• a: 7.9 ± 0.003 Å
• b: 6.278 ± 0.002 Å
• c: 26.961 ± 0.008 Å
• α: 90°
• β: 91.79 ± 0.02°
• γ: 90°
• Cell volume: 1336.5 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 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: 0.1028
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No