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Information card for entry 1543461
Preview
| Coordinates | 1543461.cif |
|---|---|
| Structure factors | 1543461.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1-(Pyridin-4-yl)propan-1-one oxime |
|---|---|
| Formula | C8 H10 N2 O |
| Calculated formula | C8 H10 N2 O |
| SMILES | c1(ccncc1)C(=N\O)\CC |
| Title of publication | (<i>E</i>)-1-(Pyridin-4-yl)propan-1-one oxime |
| Authors of publication | Eitel, Michael; Schollmeyer, Dieter; Koch, Pierre |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160803 |
| a | 7.9149 ± 0.0003 Å |
| b | 9.3676 ± 0.0004 Å |
| c | 21.6431 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1604.7 ± 0.11 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0325 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1543461.cif 1543461.hkl |
| 183626 | 2016-06-17 | cif/ hkl/ Adding structures of 1543461 via cif-deposit CGI script. |
1543461.cif 1543461.hkl |
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Users of the data should acknowledge the original authors of the
structural data.