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Information card for entry 2239091
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| Coordinates | 2239091.cif |
|---|---|
| Structure factors | 2239091.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-{[5-(Pyridin-4-yl)-4-<i>p</i>-tolyl-4<i>H</i>-1,2,4-triazol-3-yl]methyl}acrylic acid hemihydrate |
|---|---|
| Formula | C18 H17 N4 O2.5 |
| Calculated formula | C18 H17 N4 O2.5 |
| SMILES | Cc1ccc(cc1)n1c(nnc1c1ccncc1)CC(=C)C(=O)O.O |
| Title of publication | 2-{[5-(Pyridin-4-yl)-4-<i>p</i>-tolyl-4<i>H</i>-1,2,4-triazol-3-yl]methyl}acrylic acid hemihydrate |
| Authors of publication | Paprocka, Renata; Modzelewska-Banachiewicz, Bożena; Gzella, Andrzej K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o95 - o96 |
| a | 10.0344 ± 0.0001 Å |
| b | 16.1485 ± 0.0002 Å |
| c | 20.165 ± 0.0003 Å |
| α | 90° |
| β | 98.699 ± 0.001° |
| γ | 90° |
| Cell volume | 3229.96 ± 0.07 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0541 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
2239091.cif 2239091.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239091.cif 2239091.hkl |
| 181309 | 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 2/23/90. |
2239091.cif 2239091.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. |
2239091.cif 2239091.hkl |
| 127281 | 2014-11-12 | cif/2 Fixing a few Z values and formulae |
2239091.cif 2239091.hkl |
| 104980 | 2014-03-11 | cif/ hkl/ Adding structures of 2239091 via cif-deposit CGI script. |
2239091.cif 2239091.hkl |
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Users of the data should acknowledge the original authors of the
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