Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229933
Preview
| Coordinates | 2229933.cif |
|---|---|
| Structure factors | 2229933.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-(4-Chlorobenzyl)-5-methyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one |
|---|---|
| Formula | C17 H15 Cl N2 O |
| Calculated formula | C17 H15 Cl N2 O |
| SMILES | Clc1ccc(CC2C(=O)N(NC=2C)c2ccccc2)cc1 |
| Title of publication | 4-(4-Chlorobenzyl)-5-methyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one |
| Authors of publication | Mohamed, Shaaban K.; El-Remaily, Mahmoud A. A.; Soliman, Ahmed M.; Abdel-Ghany, Hossam; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1153 |
| a | 23.154 ± 0.0003 Å |
| b | 43.8905 ± 0.0006 Å |
| c | 5.6239 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5715.24 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0363 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2229933.cif 2229933.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. |
2229933.cif 2229933.hkl |
| 181220 | 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 2/22/99. |
2229933.cif 2229933.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. |
2229933.cif 2229933.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229933.cif 2229933.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. | 2229933.cif 2229933.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229933.cif 2229933.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229933.cif 2229933.hkl |
| 19986 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229933 via cif-deposit CGI script. |
2229933.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.