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Information card for entry 2239069
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| Coordinates | 2239069.cif |
|---|---|
| Structure factors | 2239069.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 6-(4-cyclopropyl-1<i>H</i>-1,2,3-triazol-1-yl)pyridine-3-carboxylate |
|---|---|
| Formula | C13 H14 N4 O2 |
| Calculated formula | C13 H14 N4 O2 |
| SMILES | CCOC(=O)c1ccc(nc1)n1nnc(c1)C1CC1 |
| Title of publication | Ethyl 6-(4-cyclopropyl-1<i>H</i>-1,2,3-triazol-1-yl)pyridine-3-carboxylate |
| Authors of publication | Ahmed, Muhammad Naeem; Yasin, Khawaja Ansar; Tahir, M. Nawaz; Bibi, Asma; Andleeb, Hina |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o136 |
| a | 7.1565 ± 0.0006 Å |
| b | 9.3521 ± 0.0008 Å |
| c | 9.8747 ± 0.0009 Å |
| α | 85.722 ± 0.004° |
| β | 81.422 ± 0.004° |
| γ | 86.941 ± 0.004° |
| Cell volume | 651.09 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.069 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Weighted residual factors for all reflections included in the refinement | 0.1369 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
2239069.cif 2239069.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239069.cif 2239069.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. |
2239069.cif 2239069.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. |
2239069.cif 2239069.hkl |
| 104942 | 2014-03-11 | cif/ hkl/ Adding structures of 2239069 via cif-deposit CGI script. |
2239069.cif 2239069.hkl |
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Users of the data should acknowledge the original authors of the
structural data.