Information card for entry 4117759

Structure parameters

• Formula: C19 H23 N O3
• Calculated formula: C19 H23 N O3
• SMILES: O(C(=O)[C@@H]1[C@@H](c2c3c(n(c2C)C)cccc3)CCCCC1=O)C.O(C(=O)[C@H]1[C@H](c2c3c(n(c2C)C)cccc3)CCCCC1=O)C
• Title of publication: Palladium-Catalyzed Dehydrogenative β'-Functionalization of β-Keto Esters with Indoles at Room Temperature
• Authors of publication: Mikko V. Leskinen; Kai-Tai Yip; Arto Valkonen; Petri M. Pihko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 5750 - 5753
• a: 7.326 ± 0.005 Å
• b: 8.475 ± 0.005 Å
• c: 13.777 ± 0.005 Å
• α: 74.981 ± 0.005°
• β: 80.138 ± 0.005°
• γ: 89.74 ± 0.005°
• Cell volume: 813.2 ± 0.8 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No