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Information card for entry 2242636
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| Coordinates | 2242636.cif |
|---|---|
| Structure factors | 2242636.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-(Anthracen-9-yl)-3-(4-nitrophenyl)prop-2-en-1-one |
|---|---|
| Formula | C23 H15 N O3 |
| Calculated formula | C23 H15 N O3 |
| SMILES | N(=O)(=O)c1ccc(/C=C/C(=O)c2c3ccccc3cc3ccccc23)cc1 |
| Title of publication | Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones |
| Authors of publication | Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 10 |
| Pages of publication | 1427 - 1432 |
| a | 12.9197 ± 0.0014 Å |
| b | 12.7282 ± 0.0013 Å |
| c | 10.9016 ± 0.0012 Å |
| α | 90° |
| β | 105.212 ± 0.002° |
| γ | 90° |
| Cell volume | 1729.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0789 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1181 |
| Weighted residual factors for all reflections included in the refinement | 0.1356 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210975 (current) | 2018-09-15 | cif/ hkl/ Adding structures of 2242636, 2242637 via cif-deposit CGI script. |
2242636.cif 2242636.hkl |
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Users of the data should acknowledge the original authors of the
structural data.