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Information card for entry 2022982
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| Coordinates | 2022982.cif |
|---|---|
| Structure factors | 2022982.hkl |
| Original IUCr paper | HTML |
| Common name | Dimethyl 4-hydroxy-5,4'-dimethyl-2'-(toluene-4-sulfonylamino)biphenyl-2,3-dicarboxylate |
|---|---|
| Chemical name | Dimethyl 4-hydroxy-5,4'-dimethyl-2'-{[(4-methylphenyl)sulfonyl]amino}biphenyl-\ 2,3-dicarboxylate |
| Formula | C25 H25 N O7 S |
| Calculated formula | C25 H25 N O7 S |
| SMILES | S(=O)(=O)(Nc1c(c2c(c(c(O)c(c2)C)C(=O)OC)C(=O)OC)ccc(c1)C)c1ccc(cc1)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of dimethyl 4-hy-droxy-5,4'-dimethyl-2'-(toluene-4-sulfonyl-amino)-biphenyl-2,3-di-carboxyl-ate. |
| Authors of publication | Guliyeva, Narmina A.; Burkin, Gleb M.; Annadurdyyeva, Selbi; Khrustalev, Victor N.; Atioğlu, Zeliha; Akkurt, Mehmet; Bhattarai, Ajaya |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 1 |
| Pages of publication | 62 - 66 |
| a | 12.52978 ± 0.00009 Å |
| b | 18.87277 ± 0.00012 Å |
| c | 10.63916 ± 0.00007 Å |
| α | 90° |
| β | 109.409 ± 0.0008° |
| γ | 90° |
| Cell volume | 2372.88 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0345 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289683 (current) | 2024-02-05 | cif/ Updating files of 2022982 Original log message: Adding full bibliography for 2022982.cif. |
2022982.cif 2022982.hkl |
| 288520 | 2023-12-23 | cif/ hkl/ Adding structures of 2022982 via cif-deposit CGI script. |
2022982.cif 2022982.hkl |
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