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Information card for entry 1542899
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| Coordinates | 1542899.cif |
|---|---|
| Structure factors | 1542899.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{[5-(4-Chlorophenoxymethyl)-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}-<i>N</i>-(4-nitrophenyl)acetamide |
|---|---|
| Formula | C23 H18 Cl N5 O4 S |
| Calculated formula | C23 H18 Cl N5 O4 S |
| SMILES | Clc1ccc(OCc2nnc(SCC(=O)Nc3ccc(N(=O)=O)cc3)n2c2ccccc2)cc1 |
| Title of publication | 2-{[5-(4-Chlorophenoxymethyl)-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}-<i>N</i>-(4-nitrophenyl)acetamide |
| Authors of publication | Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Ahmed, Gamal A.-W.; Bakhite, Etify A.; Albayati, Mustafa R. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 3 |
| Pages of publication | x160452 |
| a | 8.1828 ± 0.0002 Å |
| b | 12.1541 ± 0.0003 Å |
| c | 12.3654 ± 0.0003 Å |
| α | 114.474 ± 0.001° |
| β | 93.681 ± 0.001° |
| γ | 96.949 ± 0.001° |
| Cell volume | 1102.14 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1542899.cif 1542899.hkl |
| 178346 | 2016-03-19 | cif/ hkl/ Adding structures of 1542899 via cif-deposit CGI script. |
1542899.cif 1542899.hkl |
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Users of the data should acknowledge the original authors of the
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