Information card for entry 7062629

Structure parameters

• Formula: C17 H14 N2 O
• Calculated formula: C17 H14 N2 O
• SMILES: O=C(N1C(c2ccccc2CC1)C#N)c1ccccc1
• Title of publication: A facile one-pot synthesis of N-acyl-1-cyano-1,2,3,4-tetrahydroisoquinoline via a photoredox and Reissert-type reaction from 1,2,3,4-tetrahydroisoquinolines
• Authors of publication: Yuan, Zi-Yi; Zhang, Zheng-Qian; Liang, Jun-Rong; Lin, Chu-Yan; Peng, Dan-Li; Cui, Bao-Dong; Mou, Xue-Qing; Zhang, Yun; Chen, Yong-Zheng
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 34
• Pages of publication: 15847 - 15851
• a: 10.5549 ± 0.0009 Å
• b: 14.5492 ± 0.0013 Å
• c: 8.7409 ± 0.0007 Å
• α: 90°
• β: 94.492 ± 0.006°
• γ: 90°
• Cell volume: 1338.2 ± 0.2 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 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: 0.0569
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No