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Information card for entry 2022821
Preview
| Coordinates | 2022821.cif |
|---|---|
| Structure factors | 2022821.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-(2,4-Dimethylfuran-3-yl)-3-phenylprop-2-en-1-one |
|---|---|
| Formula | C15 H14 O2 |
| Calculated formula | C15 H14 O2 |
| SMILES | o1c(C)c(c(c1)C)C(=O)/C=C/c1ccccc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (E)-1-(2,4-dimethylfuran-3-yl)-3-phenylprop-2-en-1-one |
| Authors of publication | Khalilov, Ali N.; Khrustalev, Victor N.; Samigullina, Aida I.; Akkurt, Mehmet; Rzayev, Rovnag M.; Bhattarai, Ajaya; Mamedov, İbrahim G. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 8 |
| a | 5.84787 ± 0.00005 Å |
| b | 12.18109 ± 0.00009 Å |
| c | 16.24568 ± 0.00015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1157.24 ± 0.017 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0302 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0802 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285220 (current) | 2023-07-15 | cif/ hkl/ Adding structures of 2022821 via cif-deposit CGI script. |
2022821.cif 2022821.hkl |
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Users of the data should acknowledge the original authors of the
structural data.