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Information card for entry 2021680
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| Coordinates | 2021680.cif |
|---|---|
| Structure factors | 2021680.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-(3-Butylprop-2-yn-1-ylidene)-2-(furan-2-ylmethylene)cyclohexanone |
|---|---|
| Formula | C18 H20 O2 |
| Calculated formula | C18 H20 O2 |
| SMILES | O=C1/C(=C/C#CCCCC)CCCC\1=C/c1occc1 |
| Title of publication | Peculiarities of supramolecular organization of cyclic ketones with vinylacetylene fragments |
| Authors of publication | Eugenia D. Voronova; Alexander A. Golovanov; Ivan S. Odin; Maksim A. Anisimov; Pavel V. Dorovatovskii; Yan V. Zubavichus; Anna V. Vologzhanina |
| Journal of publication | Acta Crystallographica, Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1674 - 1683 |
| a | 9.2801 ± 0.0014 Å |
| b | 9.5498 ± 0.0014 Å |
| c | 9.6407 ± 0.0014 Å |
| α | 84.218 ± 0.003° |
| β | 70.882 ± 0.003° |
| γ | 66.632 ± 0.003° |
| Cell volume | 740.63 ± 0.19 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0903 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1249 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216076 (current) | 2019-06-18 | cif/ hkl/ Adding structures of 2021680 via cif-deposit CGI script. |
2021680.cif 2021680.hkl |
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Users of the data should acknowledge the original authors of the
structural data.