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Information card for entry 2228416
Preview
| Coordinates | 2228416.cif |
|---|---|
| Structure factors | 2228416.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Isobutyl-4-phenylsulfonyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one |
|---|---|
| Formula | C13 H16 N2 O3 S |
| Calculated formula | C13 H16 N2 O3 S |
| SMILES | S(=O)(=O)(c1ccccc1)C1C(=O)NNC=1CC(C)C |
| Title of publication | 5-Isobutyl-4-phenylsulfonyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one |
| Authors of publication | Loh, Wan-Sin; 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 | 12 |
| Pages of publication | o3050 - o3051 |
| a | 11.3423 ± 0.0008 Å |
| b | 11.9987 ± 0.0009 Å |
| c | 12.4657 ± 0.0009 Å |
| α | 98.579 ± 0.003° |
| β | 113.038 ± 0.003° |
| γ | 112.882 ± 0.003° |
| Cell volume | 1344.42 ± 0.18 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0391 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.1088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181205 (current) | 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 2/22/84. |
2228416.cif 2228416.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. |
2228416.cif 2228416.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228416.cif 2228416.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. | 2228416.cif 2228416.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228416.cif 2228416.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228416.cif 2228416.hkl |
| 5785 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228412, 2228413, 2228414, 2228415, 2228416, 2228417, 2228418, 2228419, 2228420, 2228421 via cif-deposit CGI script. |
2228416.cif |
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Users of the data should acknowledge the original authors of the
structural data.