Information card for entry 4027326

Structure parameters

• Formula: C13 H17 N O3
• Calculated formula: C13 H17 N O3
• SMILES: N(C(=O)C(=O)c1ccc(OC)cc1)C(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: 12.3286 ± 0.0003 Å
• b: 10.3522 ± 0.0002 Å
• c: 10.205 ± 0.0002 Å
• α: 90°
• β: 96.066 ± 0.002°
• γ: 90°
• Cell volume: 1295.15 ± 0.05 ų
• Cell temperature: 250.01 ± 0.11 K
• Ambient diffraction temperature: 250.01 ± 0.11 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: 0.0552
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No