Information card for entry 1547772

Structure parameters

• Formula: C13 H19 N O
• Calculated formula: C13 H19 N O
• SMILES: O=C(N)C(c1ccc(C(C)(C)C)cc1)C
• Title of publication: Palladium-catalyzed regiodivergent hydroaminocarbonylation of alkenes to primary amides with ammonium chloride.
• Authors of publication: Gao, Bao; Zhang, Guoying; Zhou, Xibing; Huang, Hanmin
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 380 - 386
• a: 19.555 ± 0.006 Å
• b: 6.165 ± 0.002 Å
• c: 10.117 ± 0.003 Å
• α: 90°
• β: 98.628 ± 0.006°
• γ: 90°
• Cell volume: 1205.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0778
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No