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Information card for entry 2233856
Preview
| Coordinates | 2233856.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | <i>N</i>-(2-Hydroxyethyl)-5-(4-methoxyphenyl)-4<i>H</i>-pyrazole-3-carboxamide |
|---|---|
| Formula | C13 H15 N3 O3 |
| Calculated formula | C13 H15 N3 O3 |
| SMILES | [nH]1nc(cc1c1ccc(OC)cc1)C(=O)NCCO |
| Title of publication | <i>N</i>-(2-Hydroxyethyl)-5-(4-methoxyphenyl)-4<i>H</i>-pyrazole-3-carboxamide |
| Authors of publication | Han, Guangqian; Lv, Jiaguo; Zhu, Ju; Zhou, Youjun; Wu, Defeng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o901 |
| a | 21.82 ± 0.05 Å |
| b | 10.08 ± 0.02 Å |
| c | 12.28 ± 0.03 Å |
| α | 90° |
| β | 110.53 ± 0.03° |
| γ | 90° |
| Cell volume | 2529 ± 10 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0664 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1462 |
| Weighted residual factors for all reflections included in the refinement | 0.1563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2233856.cif |
| 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. |
2233856.cif |
| 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. |
2233856.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233856.cif |
| 51108 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233856 via cif-deposit CGI script. |
2233856.cif |
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Users of the data should acknowledge the original authors of the
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