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Information card for entry 2242641
Preview
| Coordinates | 2242641.cif |
|---|---|
| Structure factors | 2242641.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-(3,5-Dichloro-2-hydroxyphenyl)-3-(5-methylfuran-\ 2-yl)prop-2-en-1-one |
|---|---|
| Formula | C14 H10 Cl2 O3 |
| Calculated formula | C14 H10 Cl2 O3 |
| SMILES | o1c(ccc1/C=C/C(=O)c1cc(cc(c1O)Cl)Cl)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one |
| Authors of publication | Sreenatha, N. R.; Lakshminarayana, B. N.; Ganesha, D. P.; Gnanendra, C. R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 10 |
| Pages of publication | 1451 - 1454 |
| a | 10.831 ± 0.002 Å |
| b | 4.402 ± 0.0005 Å |
| c | 28.457 ± 0.005 Å |
| α | 90° |
| β | 105.254 ± 0.006° |
| γ | 90° |
| Cell volume | 1309 ± 0.4 Å3 |
| Cell temperature | 290 K |
| Ambient diffraction temperature | 290 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 | 0.0782 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.182 |
| Weighted residual factors for all reflections included in the refinement | 0.2149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211111 (current) | 2018-09-22 | cif/ hkl/ Adding structures of 2242641 via cif-deposit CGI script. |
2242641.cif 2242641.hkl |
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Users of the data should acknowledge the original authors of the
structural data.