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Information card for entry 2237281
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| Coordinates | 2237281.cif |
|---|---|
| Structure factors | 2237281.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | <i>n</i>-Propyl 2,3,4,6-tetra-<i>O</i>-acetyl-β-<i>D</i>-glucopyranoside |
|---|---|
| Chemical name | (2<i>R</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>,6<i>R</i>)-2-(Acetoxymethyl)-6- propoxytetrahydro-2<i>H</i>-pyran-3,4,5-triyl triacetate |
| Formula | C17 H26 O10 |
| Calculated formula | C17 H26 O10 |
| SMILES | O(C(=O)C)[C@@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](O[C@H]1OCCC)COC(=O)C |
| Title of publication | <i>n</i>-Propyl 2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranoside |
| Authors of publication | Mönch, Bettina; Emmerling, Franziska; Kraus, Werner; Becker, Roland; Nehls, Irene |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o158 |
| a | 7.0072 ± 0.0011 Å |
| b | 15.215 ± 0.003 Å |
| c | 19.579 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2087.4 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0877 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.1216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.873 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237281.cif 2237281.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237281.cif 2237281.hkl |
| 181294 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/72. |
2237281.cif 2237281.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237281.cif 2237281.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. | 2237281.cif 2237281.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237281.cif 2237281.hkl |
| 75281 | 2013-03-09 | cif/ Adding structures of 2237281 via cif-deposit CGI script. |
2237281.cif |
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Users of the data should acknowledge the original authors of the
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