Information card for entry 2244095

Structure parameters

• Chemical name: <i>N</i>-{[5-(4-Methylphenyl)-1,2-oxazol-3-yl]methyl}-1-phenyl-<i>N</i>-(prop-2-en-1-yl)methanesulfonamide
• Formula: C21 H22 N2 O3 S
• Calculated formula: C21 H22 N2 O3 S
• SMILES: S(=O)(=O)(N(Cc1noc(c1)c1ccc(cc1)C)CC=C)Cc1ccccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of <i>N</i>-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-1-phenyl-<i>N</i>-(prop-2-en-1-yl)methanesulfonamide
• Authors of publication: Khrustalev, Victor N.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Kolesnik, Irina A.; Potkin, Vladimir I.; Mlowe, Sixberth
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 10.7979 ± 0.0001 Å
• b: 10.2238 ± 0.001 Å
• c: 17.7316 ± 0.0002 Å
• α: 90°
• β: 100.526 ± 0.001°
• γ: 90°
• Cell volume: 1924.55 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes