Information card for entry 4038069

Structure parameters

• Formula: C18 H17 N3 O2
• Calculated formula: C18 H17 N3 O2
• SMILES: O=C(c1c(n2c(nc1)cc(cc2)C)=Nc1c(OC)cccc1)C
• Title of publication: Tf₂O-Mediated Cyclization of α-Acyl-β-(2-aminopyridinyl)acrylamides: Access to N-Substituted 4<i>H</i>-Pyrido[1,2-<i>a</i>]pyrimidin-4-imines.
• Authors of publication: Bhujanga Rao, Chitturi; Zhang, Ning; Hu, Jiana; Wang, Yu; Liang, Yongjiu; Zhang, Rui; Yuan, Jingwen; Dong, Dewen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 4695 - 4705
• a: 13.2254 ± 0.0003 Å
• b: 7.5242 ± 0.0002 Å
• c: 30.3701 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3022.15 ± 0.13 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No