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Information card for entry 7152118
Preview
| Coordinates | 7152118.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H8 O4 |
|---|---|
| Calculated formula | C6 H8 O4 |
| SMILES | O1[C@H]2OC[C@@H]1[C@H]1O[C@H]1[C@@H]2O |
| Title of publication | Skeletal rearrangements resulting from reactions of 1,6:2,3- and 1,6:3,4-dianhydro-β-D-hexopyranoses with diethylaminosulphur trifluoride. |
| Authors of publication | Karban, Jindřich; Císařová, Ivana; Strašák, Tomáš; Šťastná, Lucie Červenková; Sýkora, Jan |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 2 |
| Pages of publication | 394 - 403 |
| a | 6.4573 ± 0.0003 Å |
| b | 9.4912 ± 0.0005 Å |
| c | 10.0281 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 614.6 ± 0.05 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| 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 | 0.0268 |
| Residual factor for significantly intense reflections | 0.0242 |
| Weighted residual factors for all reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0283 |
| Weighted residual factors for all reflections included in the refinement | 0.0283 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0708 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152118.cif |
| 180307 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/21. |
7152118.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152118.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7152118.cif |
| 33526 | 2012-02-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7152114, 7152115, 7152116, 7152117, 7152118, 7152119, 7152120, 7152121, 7152122, 7152123, 7152124, 7152125, 7152126, 7152127, 7152128, 7152129, 7152130, 7152131, 7152132 via cif-deposit CGI script. |
7152118.cif |
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Users of the data should acknowledge the original authors of the
structural data.