Information card for entry 1554939

Structure parameters

• Formula: C15 H13 N3 O2
• Calculated formula: C15 H13 N3 O2
• SMILES: O(C(=O)c1c(c(c(nc1)N)C#N)c1ccccc1)CC
• Title of publication: Synthetic approach to skeletally diverse nitrogen heterocycles from dicyano-2-methylenebut-3-enoates
• Authors of publication: Zhang, Xiang; Huang, Qing-Fei; Zou, Wen-Lin; Li, Qing-Zhu; Feng, Xin; Jia, Zhi-Qiang; Liu, Yue; Li, Jun-Long; Wang, Qi-Wei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3321
• a: 6.9944 ± 0.0003 Å
• b: 7.8586 ± 0.0004 Å
• c: 26.1858 ± 0.0011 Å
• α: 85.696 ± 0.004°
• β: 89.837 ± 0.004°
• γ: 79.658 ± 0.004°
• Cell volume: 1411.87 ± 0.11 ų
• Cell temperature: 296.9 ± 0.6 K
• Ambient diffraction temperature: 296.9 ± 0.6 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: 0.0788
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1941
• Weighted residual factors for all reflections included in the refinement: 0.2078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No