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Information card for entry 2233831
Preview
| Coordinates | 2233831.cif |
|---|---|
| Structure factors | 2233831.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Di-<i>tert</i>-butyl (2<i>R</i>,3<i>R</i>)-2-{[(2<i>E</i>)-3-(4-acetyloxy- 3-methoxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioate |
|---|---|
| Formula | C24 H32 O10 |
| Calculated formula | C24 H32 O10 |
| Title of publication | Di-<i>tert</i>-butyl (2<i>R</i>,3<i>R</i>)-2-{[(2<i>E</i>)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioate |
| Authors of publication | Hixson, Josh L.; Taylor, Dennis K.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o568 - o569 |
| a | 5.9894 ± 0.0001 Å |
| b | 10.6483 ± 0.0001 Å |
| c | 19.6676 ± 0.0002 Å |
| α | 90° |
| β | 96.324 ± 0.001° |
| γ | 90° |
| Cell volume | 1246.71 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0568 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.159 |
| Weighted residual factors for all reflections included in the refinement | 0.1593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233831.cif 2233831.hkl |
| 181260 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/38. |
2233831.cif 2233831.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233831.cif 2233831.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233831.cif 2233831.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233831.cif 2233831.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233831.cif 2233831.hkl |
| 51083 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233831 via cif-deposit CGI script. |
2233831.cif |
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Users of the data should acknowledge the original authors of the
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