Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229313
Preview
| Coordinates | 2229313.cif |
|---|---|
| Structure factors | 2229313.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>rac</i>-4-Amino-1-(2-benzoyl-1-phenylethyl)-3-methyl-1<i>H</i>- 1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C18 H18 N4 O S |
| Calculated formula | C18 H18 N4 O S |
| SMILES | S=C1N(N)C(=NN1C(CC(=O)c1ccccc1)c1ccccc1)C |
| Title of publication | <i>rac</i>-4-Amino-1-(2-benzoyl-1-phenylethyl)-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Wang, Wei; Gao, Yan; Xiao, Zuo-bing; Yao, Hong-guo; Zhang, Jing-jing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o348 |
| a | 17.604 ± 0.004 Å |
| b | 10.199 ± 0.002 Å |
| c | 19.241 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3454.6 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0685 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1292 |
| Weighted residual factors for all reflections included in the refinement | 0.1372 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229313.cif 2229313.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229313.cif 2229313.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229313.cif 2229313.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. | 2229313.cif 2229313.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229313.cif 2229313.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229313.cif 2229313.hkl |
| 12406 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229313 via cif-deposit CGI script. |
2229313.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.