Information card for entry 2242904

Structure parameters

• Chemical name: 2-(Adamantan-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
• Formula: C18 H19 F N2 O
• Calculated formula: C18 H19 F N2 O
• SMILES: c1(ccc(cc1)c1nnc(C23CC4CC(C2)CC(C4)C3)o1)F
• Title of publication: Crystal structures and Hirshfeld surface analysis of 2-(adamantan-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole and 2-(adamantan-1-yl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
• Authors of publication: Al-Wahaibi, Lamya H.; Alsfouk, Aisha; El-Emam, Ali A.; Blacque, Olivier
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 611 - 615
• a: 18.2525 ± 0.0004 Å
• b: 7.07855 ± 0.00016 Å
• c: 11.2207 ± 0.0002 Å
• α: 90°
• β: 98.556 ± 0.002°
• γ: 90°
• Cell volume: 1433.59 ± 0.05 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• 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: 0.0851
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2309
• Weighted residual factors for all reflections included in the refinement: 0.2331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes