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Information card for entry 2022778
Preview
| Coordinates | 2022778.cif |
|---|---|
| Structure factors | 2022778.hkl |
| Original IUCr paper | HTML |
| Common name | 1-[4-(1-Hydroxycyclohexan-1-yl)buta-1,3-diyne-1-yl]cyclohexan-1-ol |
|---|---|
| Chemical name | 1,1'-(Buta-1,3-diyne-1,4-diyl)bis(cyclohexan-1-ol) |
| Formula | C16 H22 O2 |
| Calculated formula | C16 H22 O2 |
| Title of publication | Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1′-(buta-1,3-diyne-1,4-diyl)bis(cyclohexan-1-ol) |
| Authors of publication | Tirkasheva, Sarvinoz I.; Ziyadullaev, Odiljon E.; Eshimbetov, Alisher G.; Ibragimov, Bakhtiyar T.; Ashurov, Jamshid M. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 7 |
| a | 10.4134 ± 0.0002 Å |
| b | 6.9167 ± 0.0002 Å |
| c | 20.4801 ± 0.0005 Å |
| α | 90° |
| β | 90.308 ± 0.002° |
| γ | 90° |
| Cell volume | 1475.09 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0594 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1181 |
| Weighted residual factors for all reflections included in the refinement | 0.1291 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284686 (current) | 2023-06-29 | cif/ hkl/ Adding structures of 2022778 via cif-deposit CGI script. |
2022778.cif 2022778.hkl |
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Users of the data should acknowledge the original authors of the
structural data.