Information card for entry 2022982

Structure parameters

• 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 ų
• 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