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Information card for entry 2235615
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| Coordinates | 2235615.cif |
|---|---|
| Structure factors | 2235615.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5-Methyl-1-[(4-methylphenyl)sulfonyl]-1<i>H</i>-pyrazol-3-yl 4-methylbenzenesulfonate |
|---|---|
| Formula | C18 H18 N2 O5 S2 |
| Calculated formula | C18 H18 N2 O5 S2 |
| SMILES | S(=O)(=O)(n1nc(OS(=O)(=O)c2ccc(cc2)C)cc1C)c1ccc(cc1)C |
| Title of publication | 5-Methyl-1-[(4-methylphenyl)sulfonyl]-1<i>H</i>-pyrazol-3-yl 4-methylbenzenesulfonate |
| Authors of publication | Murtaza, Shahzad; Kausar, Naghmana; Tahir, M. Nawaz; Tariq, Javaria; Bibi, Samaira |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2196 |
| a | 22.296 ± 0.002 Å |
| b | 8.0444 ± 0.0007 Å |
| c | 20.915 ± 0.002 Å |
| α | 90° |
| β | 98.521 ± 0.006° |
| γ | 90° |
| Cell volume | 3709.9 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1048 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1277 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2235615.cif 2235615.hkl |
| 181278 | 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 2/23/56. |
2235615.cif 2235615.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. |
2235615.cif 2235615.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235615.cif 2235615.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. | 2235615.cif 2235615.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235615.cif 2235615.hkl |
| 64087 | 2012-08-11 | cif/ Adding structures of 2235615 via cif-deposit CGI script. |
2235615.cif |
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Users of the data should acknowledge the original authors of the
structural data.