Information card for entry 8107016

Structure parameters

• Formula: C20 H22 F3 N3 O S
• Calculated formula: C20 H22 F3 N3 O S
• Title of publication: Crystal structure of 5-(adamantan-1-yl)-3-[(2-trifluoromethylanilino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione, C20H22F3N3OS
• Authors of publication: Al-Wabli, Reem I.; El-Emam, Nada A.; Ghabbour, Hazem A.; Haress, Nadia G.; El-Emam, Ali A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 815 - 817
• a: 13.1987 ± 0.0005 Å
• b: 10.2772 ± 0.0004 Å
• c: 14.173 ± 0.0006 Å
• α: 90°
• β: 92.655 ± 0.002°
• γ: 90°
• Cell volume: 1920.44 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0577
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No