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Information card for entry 2237944
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| Coordinates | 2237944.cif |
|---|---|
| Structure factors | 2237944.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Amino-3-(3-methoxybenzyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C10 H12 N4 O S |
| Calculated formula | C10 H12 N4 O S |
| SMILES | S=C1NN=C(N1N)Cc1cccc(OC)c1 |
| Title of publication | 4-Amino-3-(3-methoxybenzyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Sarojini, B. K.; Manjula, P. S.; Hegde, Gurumurthy; Kour, Dalbir; Anthal, Sumati; Gupta, Vivek K.; Kant, Rajni |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o728 |
| a | 7.458 ± 0.0003 Å |
| b | 5.8006 ± 0.0002 Å |
| c | 25.2817 ± 0.001 Å |
| α | 90° |
| β | 94.513 ± 0.004° |
| γ | 90° |
| Cell volume | 1090.32 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0461 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
2237944.cif 2237944.hkl |
| 181301 | 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 2/23/79. |
2237944.cif 2237944.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. |
2237944.cif 2237944.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237944.cif 2237944.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237944.cif 2237944.hkl |
| 86632 | 2013-07-11 | cif/ Adding structures of 2237944 via cif-deposit CGI script. |
2237944.cif |
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Users of the data should acknowledge the original authors of the
structural data.