Information card for entry 2023331

Structure parameters

• Chemical name: 4-{[(4-{[1-({[(3,4-Dimethoxyphenyl)methyl](3-acetamidophenyl)carbamoyl}methyl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}-3-methoxyphenyl)methyl]amino}benzoic acid–acetonitrile–water (1/2/2)
• Formula: C41 H48 N8 O10
• Calculated formula: C41 H48 N8 O10
• SMILES: OC(=O)c1ccc(NCc2ccc(OCc3nnn(c3)CC(=O)N(Cc3cc(OC)c(OC)cc3)c3cccc(NC(=O)C)c3)c(OC)c2)cc1.O.O.N#CC.N#CC
• Title of publication: Binary solvent participation in crystals of a multi-aromatic 1,2,3-triazole
• Authors of publication: Filley, Jonathan
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 1
• a: 9.1493 ± 0.0002 Å
• b: 12.3058 ± 0.0003 Å
• c: 20.1432 ± 0.0005 Å
• α: 76.076 ± 0.002°
• β: 84.791 ± 0.002°
• γ: 71.829 ± 0.002°
• Cell volume: 2091.19 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No