Information card for entry 4027327

Structure parameters

• Formula: C13 H17 N O3
• Calculated formula: C13 H17 N O3
• SMILES: c1(ccccc1OC)C(=O)C(=O)NC(C)(C)C
• Title of publication: Palladium-Catalyzed Double Carbonylation Using Near Stoichiometric Carbon Monoxide: Expedient Access to Substituted 13C2-Labeled Phenethylamines
• Authors of publication: Dennis U. Nielsen; Karoline Neumann; Rolf H. Taaning; Anders T. Lindhardt; Amalie Modvig; Troels Skrydstrup
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6155 - 6165
• a: 9.2335 ± 0.0018 Å
• b: 10.93 ± 0.002 Å
• c: 14.245 ± 0.003 Å
• α: 95.14 ± 0.03°
• β: 90.06 ± 0.03°
• γ: 112.38 ± 0.03°
• Cell volume: 1323 ± 0.5 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 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: 0.0827
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No