Information card for entry 1513518

Structure parameters

• Formula: C16 H15 N O
• Calculated formula: C16 H15 N O
• SMILES: O=C1N(C(CC1)c1ccccc1)c1ccccc1
• Title of publication: Highly efficient and versatile synthesis of lactams and N-heterocycles via Al(OTf)3-catalyzed cascade cyclization and ionic hydrogenation reactions.
• Authors of publication: Qi, Jianguo; Sun, Chenbin; Tian, Yulin; Wang, Xiaojian; Li, Gang; Xiao, Qiong; Yin, Dali
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 190 - 192
• a: 11.379 ± 0.005 Å
• b: 7.083 ± 0.003 Å
• c: 15.797 ± 0.007 Å
• α: 90°
• β: 91.74 ± 0.02°
• γ: 90°
• Cell volume: 1272.6 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No