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Information card for entry 4109643
Preview
| Coordinates | 4109643.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H20 N2 O3 S |
|---|---|
| Calculated formula | C16 H20 N2 O3 S |
| SMILES | S1N(C(=O)c2cccc(c12)C1=NC(CO1)(C)C)C(CO)(C)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 | 9.4859 ± 0.0014 Å |
| b | 9.7695 ± 0.0015 Å |
| c | 10.9072 ± 0.0017 Å |
| α | 90.233 ± 0.002° |
| β | 112.003 ± 0.002° |
| γ | 117.918 ± 0.002° |
| Cell volume | 808 ± 0.2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0466 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.931 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109643.cif |
| 201982 | 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. |
4109643.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. |
4109643.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109643.cif |
| 58420 | 2012-05-28 | cif/ Adding structures of 4109643 via cif-deposit CGI script. |
4109643.cif |
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Users of the data should acknowledge the original authors of the
structural data.