Information card for entry 4121693

Structure parameters

• Formula: C31 H36 N O3
• Calculated formula: C31 H36 N O3
• Title of publication: Cross-Dehydrogenative Couplings between Indoles and β-Keto Esters: Ligand-Assisted Ligand Tautomerization and Dehydrogenation via a Proton-Assisted Electron Transfer to Pd(II).
• Authors of publication: Leskinen, Mikko V.; Madarász, Adám; Yip, Kai-Tai; Vuorinen, Aini; Pápai, Imre; Neuvonen, Antti J.; Pihko, Petri M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 17
• Pages of publication: 6453 - 6462
• a: 8.0015 ± 0.0008 Å
• b: 10.3219 ± 0.001 Å
• c: 34.795 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2873.7 ± 0.5 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.1074
• Weighted residual factors for significantly intense reflections: 0.275
• Weighted residual factors for all reflections included in the refinement: 0.3025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No