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Information card for entry 4028787
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| Coordinates | 4028787.cif |
|---|---|
| Structure factors | 4028787.hkl |
| Original paper (by DOI) | HTML |
| Formula | C8 H7 N2 O2 S2 |
|---|---|
| Calculated formula | C9 H7 N O2 S2 |
| SMILES | s1c(S(=O)(=O)c2ccccc2)ncc1 |
| Title of publication | Sulfonylation of Five-Membered Heterocycles via an SNAr Reaction |
| Authors of publication | Shuai Liang; Ruo-Yi Zhang; Long-Yi Xi; Shan-Yong Chen; Xiao-Qi Yu |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 11874 - 11880 |
| a | 23.8045 ± 0.0017 Å |
| b | 10.9781 ± 0.0005 Å |
| c | 7.5754 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1979.7 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0657 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.1032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181926 (current) | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/02. |
4028787.cif 4028787.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4028787.cif 4028787.hkl |
| 180700 | 2016-04-02 | cod/ (antanas@echidna.ibt.lt) Setting the 'svn:keywords' property for all '*.hkl' files that were previously unaffected by this property. |
4028787.cif 4028787.hkl |
| 178466 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87. |
4028787.cif 4028787.hkl |
| 103164 | 2014-02-25 | hkl/4 Adding Fobs files for entries coming from J. Org. Chem. and Inorg. Chem. 2013 |
4028787.cif 4028787.hkl |
| 95570 | 2014-01-28 | cif/ Adding structures of 4028787 via cif-deposit CGI script. |
4028787.cif |
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Users of the data should acknowledge the original authors of the
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