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Information card for entry 2238063
Preview
| Coordinates | 2238063.cif |
|---|---|
| Structure factors | 2238063.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl (3<i>R</i>,4<i>S</i>,5<i>R</i>)-3,5-bis[(<i>tert</i>-butyldimethylsilyl)oxy]-4-methoxycyclohex-1-enecarboxylate |
|---|---|
| Formula | C21 H42 O5 Si2 |
| Calculated formula | C21 H42 O5 Si2 |
| SMILES | [Si](O[C@@H]1CC(=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC)C(=O)OC)(C)(C)C(C)(C)C |
| Title of publication | (3<i>R</i>,4<i>S</i>,5<i>R</i>)-Methyl 3,5-bis[(<i>tert</i>-butyldimethylsilyl)oxy]-4-methoxycyclohex-1-enecarboxylate |
| Authors of publication | Liu, Ri; Shi, Yu; Xu, Chun-Xiu; Li, Yi-Liang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o632 |
| a | 10.76 ± 0.005 Å |
| b | 8.321 ± 0.004 Å |
| c | 14.601 ± 0.007 Å |
| α | 90° |
| β | 98.997 ± 0.009° |
| γ | 90° |
| Cell volume | 1291.2 ± 1.1 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0613 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.0694 |
| Weighted residual factors for all reflections included in the refinement | 0.0733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2238063.cif 2238063.hkl |
| 181302 | 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 2/23/80. |
2238063.cif 2238063.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. |
2238063.cif 2238063.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238063.cif 2238063.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238063.cif 2238063.hkl |
| 86776 | 2013-07-11 | cif/ Adding structures of 2238063 via cif-deposit CGI script. |
2238063.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.