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Information card for entry 2230599
Preview
| Coordinates | 2230599.cif |
|---|---|
| Structure factors | 2230599.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-[4-Amino-3-(4-methylphenyl)-5-sulfanylidene-4,5-dihydro-1<i>H</i>- 1,2,4-triazol-1-yl]-3-(2-chlorophenyl)-1-phenylpropan-1-one |
|---|---|
| Formula | C24 H21 Cl N4 O S |
| Calculated formula | C24 H21 Cl N4 O S |
| SMILES | S=C1N(N=C(N1N)c1ccc(cc1)C)C(CC(=O)c1ccccc1)c1c(Cl)cccc1 |
| Title of publication | 3-[4-Amino-3-(4-methylphenyl)-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl]-3-(2-chlorophenyl)-1-phenylpropan-1-one |
| Authors of publication | Wang, Wei; Liu, Qing-lei; Jia, Xiao-yu; Zhang, Jing-jing; Gao, Yan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1793 |
| a | 10.9873 ± 0.0012 Å |
| b | 11.822 ± 0.0014 Å |
| c | 17.438 ± 0.003 Å |
| α | 90° |
| β | 94.828 ± 0.007° |
| γ | 90° |
| Cell volume | 2257 ± 0.5 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0807 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1331 |
| Weighted residual factors for all reflections included in the refinement | 0.1447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| 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. |
2230599.cif 2230599.hkl |
| 181227 | 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 2/23/05. |
2230599.cif 2230599.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. |
2230599.cif 2230599.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230599.cif 2230599.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. | 2230599.cif 2230599.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230599.cif 2230599.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230599.cif 2230599.hkl |
| 22900 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230599 via cif-deposit CGI script. |
2230599.cif |
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