Information card for entry 2023121

Structure parameters

• Chemical name: (<i>Z</i>)-4-Oxo-4-{phenyl[(thiophen-2-yl)methyl]amino}but-2-enoic acid
• Formula: C15 H13 N O3 S
• Calculated formula: C15 H13 N O3 S
• Title of publication: Crystal structure and Hirshfeld surface analysis of (Z)-4-oxo-4-{phenyl[(thiophen-2-yl)methyl]amino}but-2-enoic acid
• Authors of publication: Podrezova, Alexandra G.; Nikitina, Eugeniya V.; Grigoriev, Mikhail S.; Akkurt, Mehmet; Hasanov, Khudayar I.; Sadikhov, Nurlana D.; Bhattarai, Ajaya
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• a: 9.8042 ± 0.0008 Å
• b: 9.4258 ± 0.0008 Å
• c: 15.4065 ± 0.0013 Å
• α: 90°
• β: 108.455 ± 0.003°
• γ: 90°
• Cell volume: 1350.5 ± 0.2 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: 0.0536
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No