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Information card for entry 2239085
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| Coordinates | 2239085.cif |
|---|---|
| Structure factors | 2239085.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(6-Chloro-1-methyl-1<i>H</i>-imidazo[4,5-<i>c</i>]pyridin-4-yl)-3-(2-chlorophenyl)urea |
|---|---|
| Formula | C14 H11 Cl2 N5 O |
| Calculated formula | C14 H11 Cl2 N5 O |
| SMILES | O=C(Nc1nc(Cl)cc2c1ncn2C)Nc1ccccc1Cl |
| Title of publication | 1-(6-Chloro-1-methyl-1<i>H</i>-imidazo[4,5-<i>c</i>]pyridin-4-yl)-3-(2-chlorophenyl)urea |
| Authors of publication | Devaru, Venkatesh B.; Vinduvahini, M.; Madaiah, M.; Revanasiddappa, H. D.; Devarajegowda, H. C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o155 - o156 |
| a | 8.9368 ± 0.0003 Å |
| b | 17.2369 ± 0.0004 Å |
| c | 10.3805 ± 0.0003 Å |
| α | 90° |
| β | 114.216 ± 0.004° |
| γ | 90° |
| Cell volume | 1458.33 ± 0.09 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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. |
2239085.cif 2239085.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239085.cif 2239085.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. |
2239085.cif 2239085.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. |
2239085.cif 2239085.hkl |
| 104974 | 2014-03-11 | cif/ hkl/ Adding structures of 2239085 via cif-deposit CGI script. |
2239085.cif 2239085.hkl |
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Users of the data should acknowledge the original authors of the
structural data.