Information card for entry 4032413

Structure parameters

• Formula: C26 H22 N2 O4
• Calculated formula: C26 H22 N2 O4
• SMILES: O(C(=O)c1c(c2n(c3ccccc3cc2)c1C(=O)OCC)Cc1ccc(C#N)cc1)CC
• Title of publication: Catalyst-free Synthesis of Pyrrolo[1,2-a]quinolines via Dehydration/[3+2] Cycloaddition Directly from 2-Methylquinolines, Aldehydes and Alkynoates.
• Authors of publication: Wu, Fu-Song; Zhao, Hai-Yuan; Xu, Yan-Li; Hu, Kun; Pan, Ying-Ming; Ma, Xian-Li
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 8.679 ± 0.006 Å
• b: 11.875 ± 0.008 Å
• c: 12.649 ± 0.008 Å
• α: 106.234 ± 0.01°
• β: 109.319 ± 0.01°
• γ: 104.799 ± 0.01°
• Cell volume: 1090.6 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No