Information card for entry 2022755

Structure parameters

• Chemical name: <i>N</i>-[2-(5-Methylfuran-2-yl)phenyl]-3-nitro-<i>N</i>-[(3-nitrophenyl)sulfonyl]benzenesulfonamide
• Formula: C23 H17 N3 O9 S2
• Calculated formula: C23 H17 N3 O9 S2
• SMILES: S(=O)(=O)(N(S(=O)(=O)c1cc(N(=O)=O)ccc1)c1c(cccc1)c1oc(cc1)C)c1cc(N(=O)=O)ccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of <i>N</i>-[2-(5-methyl-furan-2-yl)phen-yl]-3-nitro-<i>N</i>-[(3-nitro-phen-yl)sulfon-yl]benzene-sulfonamide.
• Authors of publication: Mammadova, Gunay Z.; Annadurdyyeva, Selbi; Burkin, Gleb M.; Khrustalev, Victor N.; Akkurt, Mehmet; Yıldırım, Sema Öztürk; Bhattarai, Ajaya
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 5
• Pages of publication: 499 - 503
• a: 8.10683 ± 0.00006 Å
• b: 19.2001 ± 0.00015 Å
• c: 14.49754 ± 0.0001 Å
• α: 90°
• β: 90.8104 ± 0.0007°
• γ: 90°
• Cell volume: 2256.34 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes