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Information card for entry 2227560
Preview
| Coordinates | 2227560.cif |
|---|---|
| Structure factors | 2227560.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 1-(4-Fluorophenyl)-3-methyl-4-phenylsulfanyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C16 H13 F N2 O S |
| Calculated formula | C16 H13 F N2 O S |
| SMILES | S(c1c([nH]n(c2ccc(F)cc2)c1=O)C)c1ccccc1 |
| Title of publication | 1-(4-Fluorophenyl)-3-methyl-4-phenylsulfanyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
| Authors of publication | Shahani, Tara; Fun, Hoong-Kun; Ragavan, R. Venkat; Vijayakumar, V.; Venkatesh, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2815 - o2816 |
| a | 17.2628 ± 0.0003 Å |
| b | 7.2834 ± 0.00001 Å |
| c | 11.4877 ± 0.0002 Å |
| α | 90° |
| β | 91.138 ± 0.001° |
| γ | 90° |
| Cell volume | 1444.09 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.0573 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227560.cif 2227560.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227560.cif 2227560.hkl |
| 181196 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/75. |
2227560.cif 2227560.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227560.cif 2227560.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227560.cif 2227560.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. | 2227560.cif 2227560.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227560.cif 2227560.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227560.cif 2227560.hkl |
| 4597 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227560 via cif-deposit CGI script. |
2227560.cif |
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Users of the data should acknowledge the original authors of the
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