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Information card for entry 2022747
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| Coordinates | 2022747.cif |
|---|---|
| Structure factors | 2022747.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2'-[(3,5-Di-<i>tert</i>-butyl-4-hydroxyphenyl)methanediyl]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one) |
|---|---|
| Formula | C31 H44 O5 |
| Calculated formula | C31 H44 O5 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 2,2'-[(3,5-di-<i>tert</i>-butyl-4-hy-droxy-phen-yl)methanedi-yl]bis-(3-hy-droxy-5,5-di-methyl-cyclo-hex-2-en-1-one). |
| Authors of publication | Khalilov, Ali N.; Khrustalev, Victor N.; Aleksandrova, Larissa V.; Akkurt, Mehmet; Rzayev, Rovnag M.; Bhattarai, Ajaya; Mamedov, İbrahim G |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 5 |
| Pages of publication | 436 - 440 |
| a | 12.40591 ± 0.00009 Å |
| b | 10.98934 ± 0.0001 Å |
| c | 20.58063 ± 0.00017 Å |
| α | 90° |
| β | 98.4293 ± 0.0007° |
| γ | 90° |
| Cell volume | 2775.5 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284387 (current) | 2023-06-06 | cif/ Updating files of 2022747 Original log message: Adding full bibliography for 2022747.cif. |
2022747.cif 2022747.hkl |
| 282652 | 2023-04-15 | cif/ hkl/ Adding structures of 2022747 via cif-deposit CGI script. |
2022747.cif 2022747.hkl |
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