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Information card for entry 2240478
Preview
| Coordinates | 2240478.cif |
|---|---|
| Structure factors | 2240478.hkl |
| Original paper (by DOI) | HTML |
| Common name | Amino-PEG4-substituted-5-aryl-1,2,5-thiadiazolidin-3-one 1,1-dioxides |
|---|---|
| Chemical name | 5-{4'-[(2-{2-[2-(2-Ammonioethoxy)ethoxy]ethoxy}ethyl)carbamoyl]-4-methoxy-[1,1'-biphenyl]-3-yl}-3-oxo-1,2,5-thiadiazolidin-2-ide 1,1-dioxide |
| Formula | C24 H32 N4 O8 S |
| Calculated formula | C24 H32 N4 O8 S |
| SMILES | S1(=O)([O-])=NC(=O)CN1c1c(OC)ccc(c1)c1ccc(cc1)C(=O)NCCOCCOCCOCC[NH3+] |
| Title of publication | Crystal structure of 5-{4'-[(2-{2-[2-(2-ammonioethoxy)ethoxy]ethoxy}ethyl)carbamoyl]-4-methoxy-[1,1'-biphenyl]-3-yl}-3-oxo-1,2,5-thiadiazolidin-2-ide 1,1-dioxide: a potential inhibitor of the enzyme protein tyrosine phosphatase 1B (PTP1B) |
| Authors of publication | Ruddraraju, Kasi Viswanatharaju; Hillebrand, Roman; Barnes, Charles L.; Gates, Kent S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | 336 - 338 |
| a | 7.3483 ± 0.0002 Å |
| b | 12.2233 ± 0.0003 Å |
| c | 13.9847 ± 0.0004 Å |
| α | 95.323 ± 0.001° |
| β | 90.281 ± 0.002° |
| γ | 99.802 ± 0.001° |
| Cell volume | 1232.16 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0413 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.1094 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240478.cif 2240478.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240478.cif 2240478.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240478.cif 2240478.hkl |
| 132709 | 2015-03-04 | cif/ hkl/ Adding structures of 2240478 via cif-deposit CGI script. |
2240478.cif 2240478.hkl |
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Users of the data should acknowledge the original authors of the
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