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Information card for entry 1554936
Preview
| Coordinates | 1554936.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554936.cif |
| 238222 | 2019-11-24 | cif/ Adding structures of 1554936 via cif-deposit CGI script. |
1554936.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.