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Information card for entry 2235509
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| Coordinates | 2235509.cif |
|---|---|
| Structure factors | 2235509.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (4<i>R</i>,5<i>S</i>)-4-Hydroxymethyl-5-[(methylsulfanyl)methyl]- 1,3-oxazolidin-2-one |
|---|---|
| Formula | C6 H11 N O3 S |
| Calculated formula | C6 H11 N O3 S |
| SMILES | S(C[C@H]1OC(=O)N[C@@H]1CO)C |
| Title of publication | (4<i>R</i>,5<i>S</i>)-4-Hydroxymethyl-5-[(methylsulfanyl)methyl]-1,3-oxazolidin-2-one |
| Authors of publication | Gainsford, Graeme J.; Clinch, Keith |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2082 |
| a | 9.7821 ± 0.0004 Å |
| b | 7.962 ± 0.0003 Å |
| c | 11.5472 ± 0.0004 Å |
| α | 90° |
| β | 109.837 ± 0.002° |
| γ | 90° |
| Cell volume | 845.99 ± 0.06 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0232 |
| Residual factor for significantly intense reflections | 0.0223 |
| Weighted residual factors for significantly intense reflections | 0.0591 |
| Weighted residual factors for all reflections included in the refinement | 0.0597 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
2235509.cif 2235509.hkl |
| 181277 | 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 2/23/55. |
2235509.cif 2235509.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. |
2235509.cif 2235509.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235509.cif 2235509.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. | 2235509.cif 2235509.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235509.cif 2235509.hkl |
| 63978 | 2012-08-10 | cif/ Adding structures of 2235509 via cif-deposit CGI script. |
2235509.cif |
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Users of the data should acknowledge the original authors of the
structural data.