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Information card for entry 2242870
Preview
| Coordinates | 2242870.cif |
|---|---|
| Structure factors | 2242870.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>,<i>E</i>)-3-Methyl-2,5-bis(4-methylbenzylidene)cyclopentanone |
|---|---|
| Formula | C22 H22 O |
| Calculated formula | C22 H22 O |
| SMILES | Cc1ccc(cc1)/C=C\1C(=O)/C(=C/c2ccc(cc2)C)CC1C |
| Title of publication | (<i>E</i>,<i>E</i>)-3-Methyl-2,5-bis(4-methylbenzylidene)cyclopentanone: synthesis, characterization, Hirshfeld surface analysis and antibacterial activity |
| Authors of publication | Mahdi, Fatiha; Sid, Assia; Bouchene, Rafika; Mosset, Paul; Roisnel, Thierry |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| Pages of publication | 506 - 511 |
| a | 9.8037 ± 0.0009 Å |
| b | 8.9815 ± 0.0009 Å |
| c | 18.8946 ± 0.0017 Å |
| α | 90° |
| β | 90.985 ± 0.004° |
| γ | 90° |
| Cell volume | 1663.5 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| 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 | 0.1172 |
| Residual factor for significantly intense reflections | 0.07 |
| Weighted residual factors for significantly intense reflections | 0.1522 |
| Weighted residual factors for all reflections included in the refinement | 0.1713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214372 (current) | 2019-03-27 | cif/ hkl/ Adding structures of 2242870 via cif-deposit CGI script. |
2242870.cif 2242870.hkl |
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Users of the data should acknowledge the original authors of the
structural data.