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Information card for entry 2017794
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| Coordinates | 2017794.cif |
|---|---|
| Structure factors | 2017794.hkl |
| Original IUCr paper | HTML |
| Common name | 3-Deoxy-3-fluoro-D-glucose |
|---|---|
| Chemical name | 3-deoxy-3-fluoro-β-D-glucopyranose |
| Formula | C6 H11 F O5 |
| Calculated formula | C6 H11 F O5 |
| SMILES | OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)F)O.OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)F)O |
| Title of publication | Co-crystals of 3-deoxy-3-fluoro-α-<small>D</small>-glucopyranose and 3-deoxy-3-fluoro-β-<small>D</small>-glucopyranose |
| Authors of publication | Zhang, Wenhui; Oliver, Allen G.; Serianni, Anthony S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o557 - o560 |
| a | 5.1249 ± 0.0002 Å |
| b | 13.7748 ± 0.0004 Å |
| c | 21.9297 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1548.12 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0284 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for significantly intense reflections | 0.069 |
| Weighted residual factors for all reflections included in the refinement | 0.0699 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180846 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77. |
2017794.cif 2017794.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017794.cif 2017794.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017794.cif 2017794.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017794.cif 2017794.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017794.cif 2017794.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017794.cif 2017794.hkl |
| 4102 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017794 via cif-deposit CGI script. |
2017794.cif |
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Users of the data should acknowledge the original authors of the
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