Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231147
Preview
| Coordinates | 2231147.cif |
|---|---|
| Structure factors | 2231147.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (2<i>Z</i>)-3-(4-Chloroanilino)-1-(5-hydroxy-3- methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)but-2-en-1-one |
|---|---|
| Formula | C20 H18 Cl N3 O2 |
| Calculated formula | C20 H18 Cl N3 O2 |
| SMILES | Clc1ccc(N/C(=C\C(=O)c2c(nn(c3ccccc3)c2O)C)C)cc1 |
| Title of publication | (2<i>Z</i>)-3-(4-Chloroanilino)-1-(5-hydroxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)but-2-en-1-one |
| Authors of publication | Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Alamry, Khalid A.; Faidallah, Hassan M.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2157 |
| a | 10.7782 ± 0.0003 Å |
| b | 12.6349 ± 0.0004 Å |
| c | 12.9071 ± 0.0004 Å |
| α | 90° |
| β | 100.956 ± 0.003° |
| γ | 90° |
| Cell volume | 1725.67 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0508 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| 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. |
2231147.cif 2231147.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. |
2231147.cif 2231147.hkl |
| 181233 | 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 2/23/11. |
2231147.cif 2231147.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. |
2231147.cif 2231147.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231147.cif 2231147.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. | 2231147.cif 2231147.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231147.cif 2231147.hkl |
| 27055 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231147 via cif-deposit CGI script. |
2231147.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.