Information card for entry 2022771

Structure parameters

• Chemical name: 2-[(2-Chloro-6-fluorobenzyl)sulfanyl]-5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazole
• Formula: C17 H15 Cl F N3 O S
• Calculated formula: C17 H15 Cl F 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: 16.308 ± 0.003 Å
• b: 7.9787 ± 0.0016 Å
• c: 13.072 ± 0.003 Å
• α: 90°
• β: 103.33 ± 0.03°
• γ: 90°
• Cell volume: 1655.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes