Information card for entry 8107160

Structure parameters

• Formula: C20 H22 F3 N3 O S
• Calculated formula: C20 H22 F3 N3 O S
• SMILES: S=C1OC(=NN1CNc1ccc(cc1)C(F)(F)F)C12CC3CC(C1)CC(C3)C2
• Title of publication: Crystal structure of 5-(adamantan-1-yl)-3-[(4-trifluoromethylanilino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione, C20H22F3N3OS
• Authors of publication: Al-Wahaibi, Lamya H.; Ghabbour, Hazem A.; Al-Omary, Fatmah A. M.; Tiekink, Edward R. T.; El-Emam, Ali A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 587 - 591
• a: 6.9678 ± 0.0008 Å
• b: 10.7614 ± 0.0014 Å
• c: 13.0503 ± 0.0014 Å
• α: 76.87 ± 0.003°
• β: 88.004 ± 0.004°
• γ: 87.275 ± 0.004°
• Cell volume: 951.6 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No