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Information card for entry 1542983
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| Coordinates | 1542983.cif |
|---|---|
| Structure factors | 1542983.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-({5-[(4-Chlorophenoxy)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)-<i>N</i>-phenylacetamide |
|---|---|
| Formula | C23 H19 Cl N4 O2 S |
| Calculated formula | C23 H19 Cl N4 O2 S |
| SMILES | Clc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3)n2c2ccccc2)cc1 |
| Title of publication | 2-({5-[(4-Chlorophenoxy)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)-<i>N</i>-phenylacetamide |
| Authors of publication | Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.; Albayati, Mustafa R. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 3 |
| Pages of publication | x160453 |
| a | 15.794 ± 0.0012 Å |
| b | 11.1864 ± 0.0008 Å |
| c | 24.8212 ± 0.0018 Å |
| α | 90° |
| β | 95.128 ± 0.001° |
| γ | 90° |
| Cell volume | 4367.8 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0605 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1093 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542983.cif 1542983.hkl |
| 180635 | 2016-03-31 | cif/ hkl/ Adding structures of 1542983 via cif-deposit CGI script. |
1542983.cif 1542983.hkl |
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Users of the data should acknowledge the original authors of the
structural data.