Information card for entry 8107487

Structure parameters

• Formula: C25 H31 F3 N4 O S
• Calculated formula: C25 H31 F3 N4 O S
• Title of publication: Crystal structure of 5-(adamantan-1-yl)-3-[(4-{[2-(trifluoromethyl)phenyl]-methyl}piperazin-1-yl)methyl]-1,3,4-oxadiazole-2(3H)-thione, C25H31F3N4OS
• Authors of publication: Al-Wahaibi, Lamya H.; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago; Tiekink, Edward R. T.; El-Emam, Ali A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 3
• Pages of publication: 533 - 535
• a: 6.7323 ± 0.0001 Å
• b: 15.4999 ± 0.0002 Å
• c: 23.7905 ± 0.0004 Å
• α: 90°
• β: 93.037 ± 0.002°
• γ: 90°
• Cell volume: 2479.05 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No