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Information card for entry 1549988
Preview
| Coordinates | 1549988.cif |
|---|---|
| Structure factors | 1549988.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-2-(4-Nitrophenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]acrylonitrile |
|---|---|
| Formula | C21 H15 N3 O3 |
| Calculated formula | C21 H15 N3 O3 |
| SMILES | N(=O)(=O)c1ccc(cc1)/C(=C/c1ccc(OCc2ccncc2)cc1)C#N |
| Title of publication | (<i>Z</i>)-2-(4-Nitrophenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]acrylonitrile |
| Authors of publication | Rao, Qingpeng; Wang, Zepeng; Yang, Mingdi; Wu, Zhichao |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 9 |
| Pages of publication | x181328 |
| a | 10.1759 ± 0.0015 Å |
| b | 23.521 ± 0.004 Å |
| c | 7.4038 ± 0.0011 Å |
| α | 90° |
| β | 95.674 ± 0.002° |
| γ | 90° |
| Cell volume | 1763.4 ± 0.5 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 | 0.054 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1067 |
| Weighted residual factors for all reflections included in the refinement | 0.1132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
1549988.cif 1549988.hkl |
| 211237 | 2018-09-29 | cif/ hkl/ Adding structures of 1549988 via cif-deposit CGI script. |
1549988.cif 1549988.hkl |
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Users of the data should acknowledge the original authors of the
structural data.