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Information card for entry 2100602
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| Coordinates | 2100602.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Levoglucosan |
|---|---|
| Chemical name | 1,6-anhydro-beta-D-glucopyranose |
| Formula | C6 H10 O5 |
| Calculated formula | C6 H10 O5 |
| SMILES | O1[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C1 |
| Title of publication | On hydrogen bonding in 1,6-anhydro-β-D-glucopyranose (levoglucosan): X-ray and neutron diffraction and DFT study |
| Authors of publication | L. Smrcok; M. Sládkovicová; V. Langer; C. C. Wilson; M. Koós |
| Journal of publication | Acta Crystallographica, Section B |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 2 |
| Pages of publication | 912 - 918 |
| a | 6.656 ± 0.0001 Å |
| b | 13.314 ± 0.0002 Å |
| c | 7.468 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 661.799 ± 0.017 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0699 |
| Residual factor for significantly intense reflections | 0.0698 |
| Weighted residual factors for significantly intense reflections | 0.181 |
| Weighted residual factors for all reflections included in the refinement | 0.1812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.208 |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.