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Information card for entry 7239928
Preview
| Coordinates | 7239928.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 N2 O2 |
|---|---|
| Calculated formula | C18 H18 N2 O2 |
| SMILES | O(c1cccc(C(=C(N)\Cc2cccc(OC)c2)\C#N)c1)C |
| Title of publication | Temperature controlled condensation of nitriles: efficient and convenient synthesis of β-enaminonitriles, 4-aminopyrimidines and 4-amidinopyrimidines in one system |
| Authors of publication | Li, Yinghua; Zhu, Yingzu; Xiang, Shiqun; Fan, Weibin; Jin, Jiang; Huang, Deguang |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 11 |
| Pages of publication | 6576 - 6583 |
| a | 7.5587 ± 0.0004 Å |
| b | 8.8898 ± 0.0007 Å |
| c | 12.5059 ± 0.0007 Å |
| α | 74.341 ± 0.006° |
| β | 74.736 ± 0.005° |
| γ | 67.915 ± 0.006° |
| Cell volume | 737.35 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0535 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1028 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7239928.cif |
| 258133 | 2020-10-06 | cif/ Updating files of 7239928, 7239929, 7239930, 7239931, 7239932, 7239933, 7239934, 7239935, 7239936 Original log message: Adding full bibliography for 7239928--7239936.cif. |
7239928.cif |
| 248116 | 2020-02-13 | cif/ Adding structures of 7239928, 7239929, 7239930, 7239931, 7239932, 7239933, 7239934, 7239935, 7239936 via cif-deposit CGI script. |
7239928.cif |
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Users of the data should acknowledge the original authors of the
structural data.