Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233514
Preview
| Coordinates | 2233514.cif |
|---|---|
| Structure factors | 2233514.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(5-Oxo-5<i>H</i>-1,2,4-dithiazol-3-yl)phenyl 4-methylbenzenesulfonate |
|---|---|
| Formula | C15 H11 N O4 S3 |
| Calculated formula | C15 H11 N O4 S3 |
| SMILES | Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)C1SSC(=O)N=1 |
| Title of publication | 4-(5-Oxo-5<i>H</i>-1,2,4-dithiazol-3-yl)phenyl 4-methylbenzenesulfonate |
| Authors of publication | Yang, Jian-Zhong; Pi, Wei-Yi; Luo, You-Fu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o450 |
| a | 30.2449 ± 0.0009 Å |
| b | 7.0841 ± 0.0003 Å |
| c | 14.6755 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3144.34 ± 0.19 Å3 |
| Cell temperature | 145 K |
| Ambient diffraction temperature | 145 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0731 |
| Weighted residual factors for all reflections included in the refinement | 0.0779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181257 (current) | 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 2/23/35. |
2233514.cif 2233514.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. |
2233514.cif 2233514.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233514.cif 2233514.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. | 2233514.cif 2233514.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233514.cif 2233514.hkl |
| 38310 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233514 via cif-deposit CGI script. |
2233514.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.