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Information card for entry 2100602
Preview
| Coordinates | 2100602.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277834 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
2100602.cif |
| 201972 | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2100602.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2100602.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
2100602.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2100602.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2100602.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2100602.cif |
| 321 | 2008-03-30 | Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr. |
2100602.cif |
| 156 | 2008-02-24 | Depositing the processed CIF files from the Acta-Cryst-B-2006/ issues 3-6. |
2100602.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.