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Information card for entry 2240045
Preview
| Coordinates | 2240045.cif |
|---|---|
| Structure factors | 2240045.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (4<i>Z</i>)-1-(3,4-Dichlorophenyl)-4-[hydroxy(4-methylphenyl)methylidene]-3-methyl-4,5-dihydro-1<i>H</i>-pyrazol-5-one |
|---|---|
| Formula | C18 H14 Cl2 N2 O2 |
| Calculated formula | C18 H14 Cl2 N2 O2 |
| SMILES | Clc1cc(N2N=C(C(=C(O)\c3ccc(cc3)C)/C2=O)C)ccc1Cl |
| Title of publication | Crystal structure of (4<i>Z</i>)-1-(3,4-dichlorophenyl)-4-[hydroxy(4-methylphenyl)methylidene]-3-methyl-4,5-dihydro-1<i>H</i>-pyrazol-5-one |
| Authors of publication | Sharma, Naresh; Parihar, Sanjay; Jadeja, R. N.; Kant, Rajni; Gupta, Vivek K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | o1136 - o1137 |
| a | 7.5041 ± 0.0005 Å |
| b | 15.4848 ± 0.0009 Å |
| c | 15.5589 ± 0.001 Å |
| α | 71.963 ± 0.005° |
| β | 80.731 ± 0.005° |
| γ | 76.832 ± 0.005° |
| Cell volume | 1665.87 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1079 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240045.cif 2240045.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240045.cif 2240045.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240045.cif 2240045.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240045.cif 2240045.hkl |
| 125053 | 2014-10-08 | cif/ hkl/ Adding structures of 2240045 via cif-deposit CGI script. |
2240045.cif 2240045.hkl |
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Users of the data should acknowledge the original authors of the
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