Information card for entry 2022770

Structure parameters

• Chemical name: 2-(Benzylsulfanyl)-5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazole
• Formula: C17 H17 N3 O S
• Calculated formula: C17 H17 N3 O S
• Title of publication: Syntheses, crystal structures and Hirshfeld surface analysis of 2-(benzyl-sulfan-yl)-5-[4-(di-methyl-amino)-phen-yl]-1,3,4-oxa-diazole and 2-[(2-chloro-6-fluoro-benz-yl)sulfan-yl]-5-[4-(di-methyl-amino)-phen-yl]-1,3,4-oxa-diazole.
• Authors of publication: Okmanov, Rasul Ya; Ziyaev, Abdukhakim A.; Abdukarimov, Azimboy Sh; Toshmurodov, Turdibek T.; Kholikov, Tursunali S.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 6
• Pages of publication: 552 - 556
• a: 16.816 ± 0.003 Å
• b: 4.7848 ± 0.001 Å
• c: 20.123 ± 0.004 Å
• α: 90°
• β: 105.96 ± 0.03°
• γ: 90°
• Cell volume: 1556.7 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes