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Information card for entry 2241169
Preview
| Coordinates | 2241169.cif |
|---|---|
| Structure factors | 2241169.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-[(2,4-Dichlorophenyl)(5-hydroxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1<i>H</i>-2,3-dihydro-pyrazol-3-one |
|---|---|
| Formula | C27 H22 Cl2 N4 O2 |
| Calculated formula | C27 H22 Cl2 N4 O2 |
| SMILES | Clc1cc(c(C(c2c(O)n(nc2C)c2ccccc2)c2c([nH]n(c2=O)c2ccccc2)C)cc1)Cl |
| Title of publication | Crystal structure of 4-[(2,4-dichlorophenyl)(5-hydroxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one |
| Authors of publication | Kumar, Balbir; Mahajan, Hitesh; Paul, Satya; Kant, Rajni; Gupta, Vivek K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o805 - o806 |
| a | 19.8321 ± 0.0019 Å |
| b | 7.8574 ± 0.0005 Å |
| c | 16.3416 ± 0.0016 Å |
| α | 90° |
| β | 106.815 ± 0.01° |
| γ | 90° |
| Cell volume | 2437.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1142 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.1398 |
| Weighted residual factors for all reflections included in the refinement | 0.174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241169.cif 2241169.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241169.cif 2241169.hkl |
| 159070 | 2015-10-01 | cif/ hkl/ Adding structures of 2241169 via cif-deposit CGI script. |
2241169.cif 2241169.hkl |
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Users of the data should acknowledge the original authors of the
structural data.