Information card for entry 4036121

Structure parameters

• Formula: C19 H16 N2 O
• Calculated formula: C19 H16 N2 O
• SMILES: N1C(=O)C=C2N(CC(=C12)c1ccccc1)c1ccc(cc1)C
• Title of publication: Base-promoted transannulation of heterocyclic enamines and 2,3-epoxypropan-1-ones: regio- and stereoselective synthesis of fused pyridines and pyrroles.
• Authors of publication: Yang, Zheng; Hao, Wen-Juan; Xu, Hai-Wei; Wang, Shu-Liang; Jiang, Bo; Li, Guigen; Tu, Shu-Jiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 5
• Pages of publication: 2781 - 2789
• a: 10.697 ± 0.001 Å
• b: 12.8787 ± 0.0013 Å
• c: 12.8484 ± 0.0018 Å
• α: 90°
• β: 120.842 ± 0.003°
• γ: 90°
• Cell volume: 1519.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2088
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No