Information card for entry 1547228

Structure parameters

• Formula: C23 H18 Cl N O
• Calculated formula: C23 H18 Cl N O
• SMILES: c1(ccccc1)CN1Cc2ccccc2C=C(C1=O)c1ccc(cc1)Cl
• Title of publication: Highly Selective Construction of Medium-Sized Lactams by Palladium-Catalyzed Intramolecular Hydroaminocarbonylation of Aminoalkynes.
• Authors of publication: Hu, Yue; Huang, Hanmin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5070 - 5073
• a: 14.8 ± 0.004 Å
• b: 12.024 ± 0.004 Å
• c: 11.523 ± 0.003 Å
• α: 90°
• β: 112.388 ± 0.006°
• γ: 90°
• Cell volume: 1896 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0954
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1353
• 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