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Information card for entry 7113087
Preview
| Coordinates | 7113087.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | md30 |
|---|---|
| Formula | C11 H11 N3 O2 |
| Calculated formula | C11 H11 N3 O2 |
| SMILES | o1nc(c(n1)NC(=O)Cc1ccccc1)C |
| Title of publication | Synthesis, modeling, and crystallographic study of 3,4-disubstituted-1,2,5-oxadiazoles and evaluation of their ability to decrease STAT3 activity |
| Authors of publication | Shin, Dae-Seop; Masciocchi, Daniela; Gelain, Arianna; Villa, Stefania; Barlocco, Daniela; Meneghetti, Fiorella; Pedretti, Alessandro; Han, Young-Min; Han, Dong Cho; Kwon, Byoung-Mog; Legnani, Laura; Toma, Lucio |
| Journal of publication | MedChemComm |
| Year of publication | 2010 |
| Journal volume | 1 |
| Journal issue | 2 |
| Pages of publication | 156 |
| a | 6.619 ± 0.002 Å |
| b | 20.54 ± 0.003 Å |
| c | 8.364 ± 0.005 Å |
| α | 90° |
| β | 103.72 ± 0.03° |
| γ | 90° |
| Cell volume | 1104.7 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0885 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.1816 |
| Weighted residual factors for all reflections included in the refinement | 0.1571 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7113087.cif |
| 180244 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30. |
7113087.cif |
| 112398 | 2014-05-01 | cif/ Adding structures of 7113086, 7113087, 7113088 via cif-deposit CGI script. |
7113087.cif |
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Users of the data should acknowledge the original authors of the
structural data.