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Information card for entry 2017652
Preview
| Coordinates | 2017652.cif |
|---|---|
| Structure factors | 2017652.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>E</i>)-<i>N</i>^2^-{4-[(<i>E</i>)-2-(4-Chlorobenzoyl)ethenyl]-3-methyl- 1-phenyl-1<i>H</i>-pyrazol-5-yl}-<i>N</i>^1^,<i>N</i>^1^-dimethylformamidine |
|---|---|
| Formula | C22 H21 Cl N4 O |
| Calculated formula | C22 H21 Cl N4 O |
| SMILES | n1(nc(c(c1/N=C/N(C)C)/C=C/C(=O)c1ccc(Cl)cc1)C)c1ccccc1 |
| Title of publication | (<i>E</i>)-<i>N</i>^2^-{4-[(<i>E</i>)-2-(4-Chlorobenzoyl)ethenyl]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl}-<i>N</i>^1^,<i>N</i>^1^-dimethylformamidine: polarized molecules within sheets of π-stacked hydrogen-bonded chains |
| Authors of publication | Quiroga, Jairo; Trilleras, Jorge; Hursthouse, Michael B.; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | o245 - o248 |
| a | 8.2228 ± 0.0003 Å |
| b | 8.3506 ± 0.0002 Å |
| c | 28.7043 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1970.99 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0897 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Weighted residual factors for all reflections included in the refinement | 0.1341 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017652.cif 2017652.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017652.cif 2017652.hkl |
| 180845 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/76. |
2017652.cif 2017652.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017652.cif 2017652.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017652.cif 2017652.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. | 2017652.cif 2017652.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017652.cif 2017652.hkl |
| 1208 | 2010-06-08 | hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition. |
2017652.cif 2017652.hkl |
| 1190 | 2010-06-06 | cif/2/ Adding files from Acta-Cryst-C-2010_05 processing. |
2017652.cif |
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