Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239653
Preview
| Coordinates | 2239653.cif |
|---|---|
| Structure factors | 2239653.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}butan-1-one |
|---|---|
| Formula | C22 H25 Cl N2 O |
| Calculated formula | C22 H25 Cl N2 O |
| SMILES | CCCC(=O)N1N=C(CC1c1ccc(cc1)C(C)C)c1ccc(cc1)Cl |
| Title of publication | 1-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}butan-1-one |
| Authors of publication | Narayana, B.; Salian, Vinutha V.; Sarojini, Balladka K.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o761 - o762 |
| a | 6.8148 ± 0.0006 Å |
| b | 11.1115 ± 0.0009 Å |
| c | 13.8239 ± 0.0015 Å |
| α | 70.935 ± 0.009° |
| β | 81.42 ± 0.008° |
| γ | 75.829 ± 0.007° |
| Cell volume | 956.52 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.054 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1253 |
| Weighted residual factors for all reflections included in the refinement | 0.1337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239653.cif 2239653.hkl |
| 181315 | 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 2/23/96. |
2239653.cif 2239653.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. |
2239653.cif 2239653.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2239653.cif 2239653.hkl |
| 116403 | 2014-06-11 | cif/ hkl/ Adding structures of 2239653 via cif-deposit CGI script. |
2239653.cif 2239653.hkl |
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.