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Information card for entry 2232319
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| Coordinates | 2232319.cif |
|---|---|
| Structure factors | 2232319.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[1-(3-Methylphenyl)-5-phenyl-4-phenylsulfonyl-1<i>H</i>-pyrazol-3-yl]ethanone |
|---|---|
| Formula | C24 H20 N2 O3 S |
| Calculated formula | C24 H20 N2 O3 S |
| SMILES | Cc1cccc(c1)n1nc(c(c1c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)C |
| Title of publication | 1-[1-(3-Methylphenyl)-5-phenyl-4-phenylsulfonyl-1<i>H</i>-pyrazol-3-yl]ethanone |
| Authors of publication | Ghazzali, Mohamed; Abdel-Aziz, Hatem A.; Al-Farhan, Khalid; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2922 |
| a | 10.5717 ± 0.0004 Å |
| b | 17.7004 ± 0.0006 Å |
| c | 12.8744 ± 0.0004 Å |
| α | 90° |
| β | 115.945 ± 0.001° |
| γ | 90° |
| Cell volume | 2166.3 ± 0.13 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0669 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1059 |
| Weighted residual factors for all reflections included in the refinement | 0.1314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.164 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181245 (current) | 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 2/23/23. |
2232319.cif 2232319.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. |
2232319.cif 2232319.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232319.cif 2232319.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. | 2232319.cif 2232319.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232319.cif 2232319.hkl |
| 30974 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232319 via cif-deposit CGI script. |
2232319.cif |
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Users of the data should acknowledge the original authors of the
structural data.