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Information card for entry 2240248
Preview
| Coordinates | 2240248.cif |
|---|---|
| Structure factors | 2240248.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (-)-(2<i>R</i>,3<i>S</i>,4<i>R</i>,5<i>R</i>)-5-(1,3-Dithian-2-yl)-3-methyl-1-(triisopropylsilyloxy)hexane-2,4-diol |
|---|---|
| Formula | C20 H42 O3 S2 Si |
| Calculated formula | C20 H42 O3 S2 Si |
| SMILES | S1C(SCCC1)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)CO[Si](C(C)C)(C(C)C)C(C)C |
| Title of publication | Crystal structure of ({-})-(2<i>R</i>,3<i>S</i>,4<i>R</i>,5<i>R</i>)-5-(1,3-dithian-2-yl)-3-methyl-1-(triisopropylsilyloxy)hexane-2,4-diol |
| Authors of publication | Cruz-Montanez, Alejandra; Piñero Cruz, Dalice M.; Prieto, Jose A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1285 - o1286 |
| a | 15.9691 ± 0.0004 Å |
| b | 8.342 ± 0.0002 Å |
| c | 19.1245 ± 0.0005 Å |
| α | 90° |
| β | 101.253 ± 0.002° |
| γ | 90° |
| Cell volume | 2498.68 ± 0.11 Å3 |
| Cell temperature | 124 ± 2 K |
| Ambient diffraction temperature | 124 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0876 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240248.cif 2240248.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240248.cif 2240248.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240248.cif 2240248.hkl |
| 127790 | 2014-11-22 | cif/ hkl/ Adding structures of 2240248 via cif-deposit CGI script. |
2240248.cif 2240248.hkl |
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Users of the data should acknowledge the original authors of the
structural data.