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Information card for entry 2226226
Preview
| Coordinates | 2226226.cif |
|---|---|
| Structure factors | 2226226.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Methyl 2-{1-[(<i>Z</i>)-3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol- 4-ylidene]ethylamino}-3-phenylpropanoate |
|---|---|
| Formula | C22 H23 N3 O3 |
| Calculated formula | C22 H23 N3 O3 |
| SMILES | O=C1N(N=C(/C1=C(/N[C@H](C(=O)OC)Cc1ccccc1)C)C)c1ccccc1 |
| Title of publication | Methyl 2-{1-[(<i>Z</i>)-3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene]ethylamino}-3-phenylpropanoate |
| Authors of publication | Zhu, Hualing; Shi, Jun; Wei, Zhen; Dai, Ronghua; Zhang, Xin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1352 |
| a | 10.94 ± 0.001 Å |
| b | 7.2105 ± 0.0007 Å |
| c | 12.867 ± 0.001 Å |
| α | 90° |
| β | 92.718 ± 0.002° |
| γ | 90° |
| Cell volume | 1013.84 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1018 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.0958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2226226.cif 2226226.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2226226.cif 2226226.hkl |
| 181183 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/62. |
2226226.cif 2226226.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226226.cif 2226226.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226226.cif 2226226.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. | 2226226.cif 2226226.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226226.cif 2226226.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2226226.cif 2226226.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226226.cif 2226226.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226226.cif |
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