Information card for entry 2243998

Structure parameters

• Chemical name: (<i>Z</i>)-4-{[4-(3-Methyl-3-phenylcyclobutyl)thiazol-2-yl]amino}-4-oxobut-2-enoic acid
• Formula: C18 H18 N2 O3 S
• Calculated formula: C18 H18 N2 O3 S
• SMILES: c1ccccc1C1(CC(C1)c1csc(n1)NC(=O)/C=C\C(=O)O)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of (<i>Z</i>)-4-{[4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl]amino}-4-oxobut-2-enoic acid
• Authors of publication: Simsek, Okan; Dincer, Muharrem; Dege, Necmi; Saif, Eiad; Yilmaz, Ibrahim; Cukurovali, Alaaddin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 5.9685 ± 0.0004 Å
• b: 11.058 ± 0.0009 Å
• c: 26.215 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1730.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes