Information card for entry 4032693

Structure parameters

• Formula: C16 H13 N O2
• Calculated formula: C16 H13 N O2
• SMILES: o1c(=O)c(cc2c1cccc2)NCc1ccccc1
• Title of publication: Praseodymium(III)-Catalyzed Regioselective Synthesis of C3-N-Substituted Coumarins with Coumarins and Azides.
• Authors of publication: Li, Jiu-Ling; Hu, Da-Chao; Liang, Xin-Ping; Wang, Ying-Chun; Wang, Heng-Shan; Pan, Ying-Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 17
• Pages of publication: 9006 - 9011
• a: 9.1014 ± 0.0005 Å
• b: 5.8581 ± 0.0004 Å
• c: 23.9958 ± 0.0012 Å
• α: 90°
• β: 95.595 ± 0.005°
• γ: 90°
• Cell volume: 1273.29 ± 0.13 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0946
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No