Information card for entry 4128185

Structure parameters

• Formula: C45 H40 Br2 O4 P2 Pd
• Calculated formula: C41 H32 Br2 O2 P2 Pd
• SMILES: [Pd](c1coc(=O)c(c1)Br)(Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A Short Synthesis of Delavatine A Unveils New Insights into Site-Selective Cross-Coupling of 3,5-Dibromo-2-pyrone.
• Authors of publication: Palani, Vignesh; Hugelshofer, Cedric L.; Kevlishvili, Ilia; Liu, Peng; Sarpong, Richmond
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 6
• Pages of publication: 2652 - 2660
• a: 18.1079 ± 0.0001 Å
• b: 11.4361 ± 0.0001 Å
• c: 19.9348 ± 0.0001 Å
• α: 90°
• β: 95.68°
• γ: 90°
• Cell volume: 4107.9 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No