Information card for entry 1547775

Structure parameters

• Formula: C15 H15 N O
• Calculated formula: C15 H15 N O
• SMILES: c1(ccccc1)C(c1ccccc1)CC(=O)N
• 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: 12.295 ± 0.005 Å
• b: 5.569 ± 0.002 Å
• c: 18.014 ± 0.007 Å
• α: 90°
• β: 101.033 ± 0.006°
• γ: 90°
• Cell volume: 1210.6 ± 0.8 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: 0.0557
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No