Information card for entry 2023093

Structure parameters

• Chemical name: (<i>Z</i>)-4-({[2-(Benzo[<i>b</i>]thiophen-3-yl)cyclopent-1-en-1-yl]methyl}(phenyl)amino)-4-oxobut-2-enoic acid
• Formula: C24 H21 N O3 S
• Calculated formula: C24 H21 N O3 S
• SMILES: s1cc(c2ccccc12)C1=C(CN(C(=O)/C=C\C(=O)O)c2ccccc2)CCC1
• Title of publication: Crystal structure and Hirshfeld surface analysis of (Z)-4-({[2-(benzo[b]thiophen-3-yl)cyclopent-1-en-1-yl]methyl}(phenyl)amino)-4-oxobut-2-enoic acid
• Authors of publication: Yakovleva, Elizaveta D.; Shelukho, Evgeniya R.; Grigoriev, Mikhail S.; Hasanov, Khudayar I.; Sadikhova, Nurlana D.; Akkurt, Mehmet; Bhattarai, Ajaya
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 5
• a: 9.427 ± 0.0005 Å
• b: 9.4386 ± 0.0004 Å
• c: 12.3849 ± 0.0007 Å
• α: 95.392 ± 0.003°
• β: 96.849 ± 0.003°
• γ: 106.512 ± 0.003°
• Cell volume: 1039.49 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No