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Information card for entry 2017913
Preview
| Coordinates | 2017913.cif |
|---|---|
| Structure factors | 2017913.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | <i>N</i>-(4-fluorophenyl)-β-D-mannopyranosylamine |
|---|---|
| Formula | C12 H16 F N O5 |
| Calculated formula | C12 H16 F N O5 |
| SMILES | [C@@H]1([C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)Nc1ccc(cc1)F |
| Title of publication | Intermolecular C—F···H—C contacts in the molecular packing of three isostructural <i>N</i>-(fluorophenyl)mannopyranosylamines |
| Authors of publication | Ojala, William H.; Skrypek, Thomas M.; MacQueen, Brianna C.; Ojala, Charles R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o565 - o570 |
| a | 6.4612 ± 0.0012 Å |
| b | 6.7246 ± 0.0013 Å |
| c | 14.501 ± 0.003 Å |
| α | 90° |
| β | 102.151 ± 0.003° |
| γ | 90° |
| Cell volume | 615.9 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0361 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0726 |
| Weighted residual factors for all reflections included in the refinement | 0.0748 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017913.cif 2017913.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017913.cif 2017913.hkl |
| 180848 | 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 2/01/79. |
2017913.cif 2017913.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. |
2017913.cif 2017913.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017913.cif 2017913.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. | 2017913.cif 2017913.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017913.cif 2017913.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2017913.cif 2017913.hkl |
| 5770 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2017910, 2017911, 2017912, 2017913, 2017914, 2017915, 2017916, 2017917, 2017918, 2017919 via cif-deposit CGI script. |
2017913.cif |
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Users of the data should acknowledge the original authors of the
structural data.