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Information card for entry 2021679
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| Coordinates | 2021679.cif |
|---|---|
| Structure factors | 2021679.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(Furan-2-ylmethylene)-6-(3-phenylprop-2-yn-1-ylidene)cyclohexanone |
|---|---|
| Formula | C20 H16 O2 |
| Calculated formula | C20 H16 O2 |
| SMILES | O=C1C(=C\c2occc2)\CCCC\1=C/C#Cc1ccccc1 |
| 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 | 9.5892 ± 0.0019 Å |
| b | 10.145 ± 0.002 Å |
| c | 30.08 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2926.3 ± 1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1374 |
| Residual factor for significantly intense reflections | 0.0948 |
| Weighted residual factors for significantly intense reflections | 0.2136 |
| Weighted residual factors for all reflections included in the refinement | 0.2496 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.9699 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216075 (current) | 2019-06-18 | cif/ hkl/ Adding structures of 2021679 via cif-deposit CGI script. |
2021679.cif 2021679.hkl |
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Users of the data should acknowledge the original authors of the
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