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Information card for entry 1554939
Preview
| Coordinates | 1554939.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| 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. |
1554939.cif |
| 273808 | 2022-03-18 | cif/1: Fixing Z values and formulae |
1554939.cif |
| 238224 | 2019-11-24 | cif/ Adding structures of 1554938, 1554939 via cif-deposit CGI script. |
1554939.cif |
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Users of the data should acknowledge the original authors of the
structural data.