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Information card for entry 2231648
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| Coordinates | 2231648.cif |
|---|---|
| Structure factors | 2231648.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-Phenylethyl 1-thio-β-D-galactopyranoside monohydrate |
|---|---|
| Formula | C14 H21 O5.5 S |
| Calculated formula | C14 H21 O5.5 S |
| SMILES | S([C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)CCc1ccccc1.O |
| Title of publication | 2-Phenylethyl 1-thio-β-<small>D</small>-galactopyranoside hemihydrate |
| Authors of publication | Brito, Iván; Szilágyi, László; Kumar, Ambati Ashok; Albanez, Joselyn; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2308 - o2309 |
| a | 4.8358 ± 0.0004 Å |
| b | 14.8218 ± 0.0016 Å |
| c | 41.39 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2966.6 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1395 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.677 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2231648.cif 2231648.hkl |
| 181238 | 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 2/23/16. |
2231648.cif 2231648.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2231648.cif 2231648.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231648.cif 2231648.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. | 2231648.cif 2231648.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231648.cif 2231648.hkl |
| 27778 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231648 via cif-deposit CGI script. |
2231648.cif |
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Users of the data should acknowledge the original authors of the
structural data.