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Information card for entry 2242580
Preview
| Coordinates | 2242580.cif |
|---|---|
| Structure factors | 2242580.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [5-(4-Methoxyphenyl)-2-methyl-2<i>H</i>-1,2,3-triazol-4-yl](thiophen-2-yl)methanone |
|---|---|
| Formula | C15 H13 N3 O2 S |
| Calculated formula | C15 H13 N3 O2 S |
| SMILES | s1c(ccc1)C(=O)c1nn(nc1c1ccc(OC)cc1)C |
| Title of publication | Crystal structure analysis of [5-(4-methoxyphenyl)-2-methyl-2<i>H</i>-1,2,3-triazol-4-yl](thiophen-2-yl)methanone |
| Authors of publication | Bhandary, Subhrajyoti; Girish, Yarabhally R.; Venugopala, Katharigatta N.; Chopra, Deepak |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 8 |
| Pages of publication | 1178 - 1181 |
| a | 8.5851 ± 0.001 Å |
| b | 16.8986 ± 0.0019 Å |
| c | 9.3455 ± 0.0011 Å |
| α | 90° |
| β | 92.465 ± 0.004° |
| γ | 90° |
| Cell volume | 1354.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.089 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| 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 |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242580.cif 2242580.hkl |
| 209337 | 2018-08-01 | cif/ hkl/ Adding structures of 2242580 via cif-deposit CGI script. |
2242580.cif 2242580.hkl |
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Users of the data should acknowledge the original authors of the
structural data.