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Information card for entry 2240336
Preview
| Coordinates | 2240336.cif |
|---|---|
| Structure factors | 2240336.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | [(2<i>R</i>,3<i>R</i>,4<i>S</i>)-3,4-Bis(acetyloxy)-5-iodo-3,4-dihydro-2<i>H</i>-pyran-2-yl]methyl acetate |
|---|---|
| Formula | C12 H15 I O7 |
| Calculated formula | C12 H15 I O7 |
| SMILES | IC1=CO[C@@H]([C@@H](OC(=O)C)[C@@H]1OC(=O)C)COC(=O)C |
| Title of publication | Crystal structure of [(2<i>R</i>,3<i>R</i>,4<i>S</i>)-3,4-bis(acetyloxy)-5-iodo-3,4-dihydro-2<i>H</i>-pyran-2-yl]methyl acetate |
| Authors of publication | Zukerman-Schpector, Julio; Caracelli, Ignez; Stefani, Hélio A.; Shamim, Anwar; Tiekink, Edward R.T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | o53 - o54 |
| a | 7.9048 ± 0.0002 Å |
| b | 8.7521 ± 0.0002 Å |
| c | 22.7094 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1571.12 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0338 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240336.cif 2240336.hkl |
| 181323 | 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 2/24/03. |
2240336.cif 2240336.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. |
2240336.cif 2240336.hkl |
| 128886 | 2014-12-21 | cif/ hkl/ Adding structures of 2240336 via cif-deposit CGI script. |
2240336.cif 2240336.hkl |
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Users of the data should acknowledge the original authors of the
structural data.