Information card for entry 1554936

Structure parameters

• Formula: C20 H21 N3 O4
• Calculated formula: C20 H21 N3 O4
• SMILES: O(C(=O)N1C(=C(c2ccccc2)C(C#N)(C1)C#N)C(=O)OCC)C(C)(C)C
• 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: 10.8238 ± 0.0004 Å
• b: 10.3557 ± 0.0003 Å
• c: 17.8199 ± 0.0007 Å
• α: 90°
• β: 96.908 ± 0.003°
• γ: 90°
• Cell volume: 1982.9 ± 0.12 ų
• Cell temperature: 295.91 ± 0.1 K
• Ambient diffraction temperature: 295.91 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No