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Information card for entry 2242491
Preview
| Coordinates | 2242491.cif |
|---|---|
| Structure factors | 2242491.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1-(Anthracen-9-yl)-3-[4-(piperidin-1-yl)phenyl]prop-2-en-1-one |
|---|---|
| Formula | C28 H25 N O |
| Calculated formula | C28 H25 N O |
| SMILES | O=C(c1c2ccccc2cc2ccccc12)/C=C/c1ccc(N2CCCCC2)cc1 |
| Title of publication | Molecular structure, DFT studies and Hirshfeld analysis of anthracenyl chalcone derivatives |
| 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 | 6 |
| Pages of publication | 780 - 785 |
| a | 8.0535 ± 0.0015 Å |
| b | 9.0457 ± 0.0017 Å |
| c | 15.352 ± 0.003 Å |
| α | 106.553 ± 0.004° |
| β | 101.572 ± 0.004° |
| γ | 94.385 ± 0.004° |
| Cell volume | 1039.6 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1534 |
| Residual factor for significantly intense reflections | 0.0682 |
| Weighted residual factors for significantly intense reflections | 0.1798 |
| Weighted residual factors for all reflections included in the refinement | 0.2455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242491.cif 2242491.hkl |
| 207664 | 2018-05-04 | cif/ hkl/ Adding structures of 2242491, 2242492 via cif-deposit CGI script. |
2242491.cif 2242491.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.