Information card for entry 1547227

Structure parameters

• Formula: C27 H21 N O
• Calculated formula: C27 H21 N O
• SMILES: c12c3ccccc3ccc1CN(C(=O)C(=C2)c1ccccc1)Cc1ccccc1
• 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: 9.4551 ± 0.0014 Å
• b: 11.3229 ± 0.0017 Å
• c: 18.946 ± 0.003 Å
• α: 90°
• β: 97.519 ± 0.002°
• γ: 90°
• Cell volume: 2010.9 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No