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Information card for entry 2242227
Preview
| Coordinates | 2242227.cif |
|---|---|
| Structure factors | 2242227.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 4-metacryloxyphenyl 4-<i>n</i>-hexyloxybenzoate |
|---|---|
| Chemical name | 4-[(3-Methylbut-3-enoyl)oxy]phenyl 4-<i>n</i>-hexyloxybenzoate |
| Formula | C23 H26 O5 |
| Calculated formula | C23 H26 O5 |
| SMILES | O=C(Oc1ccc(OC(=O)C(=C)C)cc1)c1ccc(OCCCCCC)cc1 |
| Title of publication | Crystal structure of 4-[(3-methylbut-3-enoyl)oxy]phenyl 4-<i>n</i>-hexyloxybenzoate |
| Authors of publication | Kuz'mina, Lyudmila G.; Konstantinov, Ivan I.; Churakov, Andrei V.; Navasardyan, Mger A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 1052 - 1055 |
| a | 5.6805 ± 0.0003 Å |
| b | 8.3846 ± 0.0005 Å |
| c | 21.4864 ± 0.0012 Å |
| α | 99.191 ± 0.001° |
| β | 92.719 ± 0.001° |
| γ | 91.701 ± 0.001° |
| Cell volume | 1008.37 ± 0.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0659 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242227.cif 2242227.hkl |
| 199192 | 2017-07-25 | cif/ hkl/ Adding structures of 2242227 via cif-deposit CGI script. |
2242227.cif 2242227.hkl |
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Users of the data should acknowledge the original authors of the
structural data.