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Information card for entry 2232298
Preview
| Coordinates | 2232298.cif |
|---|---|
| Structure factors | 2232298.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-1-(2,4-Dichlorophenyl)-3-(1,3-diphenyl-1<i>H</i>- pyrazol-4-yl)prop-2-en-1-one |
|---|---|
| Formula | C24 H16 Cl2 N2 O |
| Calculated formula | C24 H16 Cl2 N2 O |
| SMILES | Clc1ccc(c(Cl)c1)C(=O)/C=C/c1cn(nc1c1ccccc1)c1ccccc1 |
| Title of publication | (<i>E</i>)-1-(2,4-Dichlorophenyl)-3-(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)prop-2-en-1-one |
| Authors of publication | Fun, Hoong-Kun; Quah, Ching Kheng; Malladi, Shridhar; Isloor, Arun M.; Shivananda, Kammasandra N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3102 - o3103 |
| a | 9.6185 ± 0.0008 Å |
| b | 10.6596 ± 0.0009 Å |
| c | 11.8537 ± 0.001 Å |
| α | 67.377 ± 0.002° |
| β | 75.777 ± 0.001° |
| γ | 69.934 ± 0.002° |
| Cell volume | 1044.64 ± 0.15 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0725 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2232298.cif 2232298.hkl |
| 181244 | 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 2/23/22. |
2232298.cif 2232298.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. |
2232298.cif 2232298.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232298.cif 2232298.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. | 2232298.cif 2232298.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232298.cif 2232298.hkl |
| 30953 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232298 via cif-deposit CGI script. |
2232298.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.