Information card for entry 4118498

Structure parameters

• Formula: C17 H16 Br N O4
• Calculated formula: C17 H16 Br N O4
• SMILES: Brc1ccc(C(=O)N2[C@@H]3[C@@]4(OC2=O)CCC(=O)[C@]4(CC3)C)cc1
• 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: 19.8802 ± 0.0012 Å
• b: 6.2307 ± 0.0004 Å
• c: 12.7748 ± 0.0008 Å
• α: 90°
• β: 95.433 ± 0.004°
• γ: 90°
• Cell volume: 1575.27 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No