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Information card for entry 7204826
Preview
| Coordinates | 7204826.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C12 H12 Cl N O S |
|---|---|
| Calculated formula | C12 H12 Cl N O S |
| SMILES | S(=[NH2+])(c1c(O)cccc1)c1ccccc1.[Cl-] |
| Title of publication | The preparation and crystal structures of derivatised sulfimidium salts |
| Authors of publication | Holmes, Kathryn E.; Gilby, Liam M.; Stonehouse, Julia M.; Kelly, Paul F.; Elsegood, Mark R. J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 8 |
| Pages of publication | 34 |
| a | 9.0907 ± 0.0004 Å |
| b | 9.8349 ± 0.0004 Å |
| c | 27.2937 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2440.22 ± 0.19 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1142 |
| Residual factor for significantly intense reflections | 0.0649 |
| Weighted residual factors for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7204826.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7204826.cif |
| 180379 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/48. |
7204826.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204826.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204826.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204826.cif |
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Users of the data should acknowledge the original authors of the
structural data.