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Information card for entry 2236589
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| Coordinates | 2236589.cif |
|---|---|
| Structure factors | 2236589.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-Chloro-<i>N</i>-[1-(4-chlorophenyl)-3-cyano-1<i>H</i>-pyrazol-5-yl]acetamide |
|---|---|
| Formula | C12 H8 Cl2 N4 O |
| Calculated formula | C12 H8 Cl2 N4 O |
| SMILES | O=C(Nc1n(nc(c1)C#N)c1ccc(Cl)cc1)CCl |
| Title of publication | 2-Chloro-<i>N</i>-[1-(4-chlorophenyl)-3-cyano-1<i>H</i>-pyrazol-5-yl]acetamide |
| Authors of publication | Mu, Hai-ping; Yang, Yang; Jiang, Qiang-hua; Fu, Xiao-dong; Wan, Rong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3249 |
| a | 18.493 ± 0.004 Å |
| b | 13.815 ± 0.003 Å |
| c | 5.06 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1292.7 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0461 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| 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. |
2236589.cif 2236589.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236589.cif 2236589.hkl |
| 181287 | 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 2/23/65. |
2236589.cif 2236589.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. |
2236589.cif 2236589.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236589.cif 2236589.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236589.cif 2236589.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236589.cif 2236589.hkl |
| 70169 | 2012-12-21 | cif/ Adding structures of 2236589 via cif-deposit CGI script. |
2236589.cif |
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Users of the data should acknowledge the original authors of the
structural data.