Information card for entry 1558806

Structure parameters

• Formula: C18 H17 N O
• Calculated formula: C18 H17 N O
• SMILES: c1(N2C(=O)CCC(=CC2)c2ccccc2)ccccc1
• Title of publication: Pd-catalyzed stereoselective tandem ring-opening amination/cyclization of vinyl gamma-lactones: Access to caprolactam diversity
• Authors of publication: Xie, Jianing; Li, Xuetong; Kleij, Arjan Willem
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 6.2396 ± 0.0002 Å
• b: 23.7102 ± 0.0007 Å
• c: 9.2667 ± 0.0003 Å
• α: 90°
• β: 96.545 ± 0.003°
• γ: 90°
• Cell volume: 1362 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No