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Information card for entry 4109642
Preview
| Coordinates | 4109642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C11 H13 N O2 S |
|---|---|
| Calculated formula | C11 H13 N O2 S |
| SMILES | OCC(C)(n1sc2c(c1=O)cccc2)C |
| Title of publication | Redox Regulation of Protein Tyrosine Phosphatase 1B (PTP1B): A Biomimetic Study on the Unexpected Formation of a Sulfenyl Amide Intermediate |
| Authors of publication | Bani Kanta Sarma; Govindasamy Mugesh |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 8872 - 8881 |
| a | 10.076 ± 0.006 Å |
| b | 15.656 ± 0.007 Å |
| c | 7.341 ± 0.003 Å |
| α | 90° |
| β | 111.081 ± 0.007° |
| γ | 90° |
| Cell volume | 1080.5 ± 0.9 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0623 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.1814 |
| Weighted residual factors for all reflections included in the refinement | 0.1871 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.796 |
| 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. |
4109642.cif |
| 178842 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/96. |
4109642.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109642.cif |
| 58419 | 2012-05-28 | cif/ Adding structures of 4109642 via cif-deposit CGI script. |
4109642.cif |
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Users of the data should acknowledge the original authors of the
structural data.