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Information card for entry 2019703
Preview
| Coordinates | 2019703.cif |
|---|---|
| Structure factors | 2019703.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 3-(3,5-di-<i>tert</i>-butyl-4-hydroxyphenyl)propionate |
|---|---|
| Formula | C18 H28 O3 |
| Calculated formula | C18 H28 O3 |
| SMILES | Oc1c(cc(cc1C(C)(C)C)CCC(=O)OC)C(C)(C)C |
| Title of publication | The antioxidant methyl 3-(3,5-di-<i>tert</i>-butyl-4-hydroxyphenyl)propionate |
| Authors of publication | Li, Xiang; Wang, Zhi-Gang; Chen, Hou-He; Liu, Sheng-Gao |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 1050 - 1053 |
| a | 5.9191 ± 0.0014 Å |
| b | 18.164 ± 0.004 Å |
| c | 16.605 ± 0.004 Å |
| α | 90° |
| β | 98.343 ± 0.006° |
| γ | 90° |
| Cell volume | 1766.4 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0791 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1503 |
| Weighted residual factors for all reflections included in the refinement | 0.1644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019703.cif 2019703.hkl |
| 181867 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019703.cif 2019703.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019703.cif 2019703.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019703.cif 2019703.hkl |
| 128094 | 2014-12-04 | cif/ Updating files of 2019703 Original log message: Adding full bibliography for 2019703.cif. |
2019703.cif 2019703.hkl |
| 125431 | 2014-10-16 | cif/ hkl/ Adding structures of 2019703 via cif-deposit CGI script. |
2019703.cif 2019703.hkl |
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Users of the data should acknowledge the original authors of the
structural data.