Information card for entry 4513954

Structure parameters

• Formula: C10 H8 N O2
• Calculated formula: C10 H8 N O2
• SMILES: O=C1NC(=O)C(c2c1cccc2)C
• Title of publication: Palladium-Catalyzed Intramolecular Hydroaminocarbonylation to Lactams: Additive-Free Protocol Initiated by Palladium Hydride
• Authors of publication: Hu, Yue; Shen, Zhiqiang; Huang, Hanmin
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 6785
• a: 4.5967 ± 0.0006 Å
• b: 12.2704 ± 0.0016 Å
• c: 15.393 ± 0.002 Å
• α: 90°
• β: 94.473 ± 0.002°
• γ: 90°
• Cell volume: 865.6 ± 0.2 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: 0.0554
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No