Information card for entry 1518865

Structure parameters

• Formula: C23 H27 N O2
• Calculated formula: C23 H27 N O2
• SMILES: C1CCCCN1C(=O)[C@@H](C)C[C@H](C(=O)c1ccccc1)c1ccccc1.C1CCCCN1C(=O)[C@H](C)C[C@@H](C(=O)c1ccccc1)c1ccccc1
• Title of publication: Palladium-Catalyzed Cross-Coupling of α-Bromocarbonyls and Allylic Alcohols for the Synthesis of α-Aryl Dicarbonyl Compounds.
• Authors of publication: Yu, Yang; Tambar, Uttam K.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 2777 - 2781
• a: 8.6161 ± 0.0016 Å
• b: 8.9124 ± 0.0009 Å
• c: 25.571 ± 0.003 Å
• α: 90°
• β: 99.438 ± 0.009°
• γ: 90°
• Cell volume: 1937 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0856
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No