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Information card for entry 4022744
Preview
| Coordinates | 4022744.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C14 H15 N O2 S2 |
|---|---|
| Calculated formula | C14 H15 N O2 S2 |
| SMILES | S(=O)(=NS(=O)c1ccc(cc1)C)(c1ccccc1)C |
| Title of publication | Expedient Synthesis of Sulfinamides from Sulfonyl Chlorides |
| Authors of publication | Michael Harmata; Pinguan Zheng; Chaofeng Huang; Maria G. Gomes; Weijiang Ying; Kanok-On Ranyanil; Gayatri Balan; Nathan L. Calkins |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Pages of publication | 683 - 685 |
| a | 9.4928 ± 0.0006 Å |
| b | 8.228 ± 0.0005 Å |
| c | 9.8444 ± 0.0006 Å |
| α | 90° |
| β | 111.506 ± 0.001° |
| γ | 90° |
| Cell volume | 715.38 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0356 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.078 |
| Weighted residual factors for all reflections included in the refinement | 0.0804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4022744.cif |
| 178406 | 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 4/02/27. |
4022744.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022744.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022744.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4022744.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022744.cif |
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Users of the data should acknowledge the original authors of the
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