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Information card for entry 2311518
Preview
| Coordinates | 2311518.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1-{3-[(5-Fluoro-2-hydroxybenzylidene)amino]phenyl}ethanone |
|---|---|
| Formula | C15 H12 F N O2 |
| Calculated formula | C15 H12 F N O2 |
| SMILES | N(=C\c1c(O)ccc(F)c1)/c1cc(ccc1)C(=O)C |
| Title of publication | Crystal structures of (<i>E</i>)-1-{3-[(5-fluoro-2-hy-droxy-benzyl-idene)amino]-phen-yl}ethanone and of a fourth polymorph of (<i>E</i>)-1-{3-[(2-hy-droxy-3-meth-oxy-benzyl-idene)amino]-phen-yl}ethanone. |
| Authors of publication | Girisha, Marisiddaiah; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 12 |
| Pages of publication | 1835 - 1839 |
| a | 14.9527 ± 0.0005 Å |
| b | 5.5152 ± 0.0002 Å |
| c | 16.6918 ± 0.0005 Å |
| α | 90° |
| β | 114.739 ± 0.002° |
| γ | 90° |
| Cell volume | 1250.19 ± 0.07 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0677 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1076 |
| Weighted residual factors for all reflections included in the refinement | 0.1216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311518.cif |
| 245952 | 2019-12-25 | cif/ Adding structures of 2311518, 2311519 via cif-deposit CGI script. |
2311518.cif |
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Users of the data should acknowledge the original authors of the
structural data.