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Information card for entry 8102500
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| Coordinates | 8102500.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | Ethyl 2,3,4,6-tetra-O-acetyl-1-thio-β-D-galactopyranoside |
|---|---|
| Formula | C16 H24 O9 S |
| Calculated formula | C16 H24 O9 S |
| SMILES | S([C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)CC |
| Title of publication | Crystal structure of ethyl 2,3,4,6-tetra-O-acetyl-1-thio-b-D-galactopyranoside, C16H24O9S |
| Authors of publication | Wolfgang Frey; Sascha Wilhelm Schäfer; Jörg Pietruszka |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 4 |
| Pages of publication | 555 |
| a | 8.7575 ± 0.0014 Å |
| b | 9.128 ± 0.002 Å |
| c | 25.386 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2029.3 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0988 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.1208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102500.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102500.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102500.cif |
| 13239 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102500 via cif-deposit CGI script. |
8102500.cif |
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Users of the data should acknowledge the original authors of the
structural data.