Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230602
Preview
| Coordinates | 2230602.cif |
|---|---|
| Structure factors | 2230602.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-(Thiophen-2-yl)ethyl 4-methylbenzenesulfonate |
|---|---|
| Formula | C13 H14 O3 S2 |
| Calculated formula | C13 H14 O3 S2 |
| SMILES | S(=O)(=O)(OCCc1sccc1)c1ccc(cc1)C |
| Title of publication | 2-(Thiophen-2-yl)ethyl 4-methylbenzenesulfonate |
| Authors of publication | Liang, Yan-Shu; Liu, Bing-Ni; Liu, Mo; Liu, Deng-Ke |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1787 |
| a | 8.613 ± 0.0009 Å |
| b | 5.9961 ± 0.0004 Å |
| c | 13.1284 ± 0.0012 Å |
| α | 90° |
| β | 97.935 ± 0.019° |
| γ | 90° |
| Cell volume | 671.52 ± 0.11 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.827 |
| 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. |
2230602.cif 2230602.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. |
2230602.cif 2230602.hkl |
| 181228 | 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 2/23/06. |
2230602.cif 2230602.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. |
2230602.cif 2230602.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230602.cif 2230602.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. | 2230602.cif 2230602.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230602.cif 2230602.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230602.cif 2230602.hkl |
| 22906 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230602 via cif-deposit CGI script. |
2230602.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.