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Information card for entry 2244199
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| Coordinates | 2244199.cif |
|---|---|
| Structure factors | 2244199.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Chloro-1-(3-hydroxyphenyl)ethanone |
|---|---|
| Formula | C8 H7 Cl O2 |
| Calculated formula | C8 H7 Cl O2 |
| SMILES | Oc1cc(ccc1)C(=O)CCl |
| Title of publication | Synthesis and crystal structure of 2-chloro-1-(3-hydroxyphenyl)ethanone |
| Authors of publication | Priyanka, Prabhakar; Jayanna, Bidarur K.; Vinaya; Shankara Prasad, Holehundi J.; Divakara, Thayamma R.; Yathirajan, Hemmige S.; Parkin, Sean |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 11 |
| a | 4.9172 ± 0.0002 Å |
| b | 12.7016 ± 0.0004 Å |
| c | 11.8573 ± 0.0003 Å |
| α | 90° |
| β | 96.294 ± 0.001° |
| γ | 90° |
| Cell volume | 736.1 ± 0.04 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 4 |
| 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 | 0.0267 |
| Residual factor for significantly intense reflections | 0.0243 |
| Weighted residual factors for significantly intense reflections | 0.0651 |
| Weighted residual factors for all reflections included in the refinement | 0.0671 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278679 (current) | 2022-10-21 | cif/ hkl/ Adding structures of 2244199 via cif-deposit CGI script. |
2244199.cif 2244199.hkl |
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