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Information card for entry 1549981
Preview
| Coordinates | 1549981.cif |
|---|---|
| Structure factors | 1549981.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(4-Aminophenyl)-3-[3,4-bis(pyridin-2-ylmethoxy)phenyl]acrylonitrile |
|---|---|
| Formula | C27 H22 N4 O2 |
| Calculated formula | C27 H22 N4 O2 |
| SMILES | O(c1c(OCc2ncccc2)ccc(c1)/C=C(C#N)/c1ccc(N)cc1)Cc1ncccc1 |
| Title of publication | 2-(4-Aminophenyl)-3-[3,4-bis(pyridin-2-ylmethoxy)phenyl]acrylonitrile |
| Authors of publication | Liu, Gang; Liu, Qingsong; Zhang, Huihui; Yu, Jianhua |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 9 |
| Pages of publication | x181329 |
| a | 8.0233 ± 0.0015 Å |
| b | 16.877 ± 0.003 Å |
| c | 17.013 ± 0.003 Å |
| α | 90° |
| β | 101.021 ± 0.002° |
| γ | 90° |
| Cell volume | 2261.2 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549981.cif 1549981.hkl |
| 211120 | 2018-09-22 | cif/ hkl/ Adding structures of 1549981 via cif-deposit CGI script. |
1549981.cif 1549981.hkl |
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Users of the data should acknowledge the original authors of the
structural data.