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Information card for entry 4021408
Preview
| Coordinates | 4021408.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C3 H6 O2 S |
|---|---|
| Calculated formula | C3 H6 O2 S |
| SMILES | S(C(=O)OC)C |
| Title of publication | Toward an Intimate Understanding of the Structural Properties and Conformational Preference of Oxoesters and Thioesters: Gas and Crystal Structure and Conformational Analysis of Dimethyl Monothiocarbonate, CH~3~OC(O)SCH~3~ |
| Authors of publication | Mauricio F. Erben; Roland Boese; Carlos O. Della Védova; Heinz Oberhammer; Helge Willner |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 616 - 622 |
| a | 12.6406 ± 0.0009 Å |
| b | 4.1678 ± 0.0003 Å |
| c | 19.9399 ± 0.0014 Å |
| α | 90° |
| β | 98.164 ± 0.001° |
| γ | 90° |
| Cell volume | 1039.86 ± 0.13 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0307 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0802 |
| Weighted residual factors for all reflections included in the refinement | 0.0841 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4021408.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4021408.cif |
| 178392 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/14. |
4021408.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4021408.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4021408.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4021408.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4021408.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4021408.cif |
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Users of the data should acknowledge the original authors of the
structural data.