Information card for entry 2242905

Structure parameters

• Chemical name: 2-(Adamantan-1-yl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
• Formula: C18 H19 Cl N2 O
• Calculated formula: C18 H19 Cl N2 O
• SMILES: c1(ccc(cc1)c1nnc(C23CC4CC(C2)CC(C4)C3)o1)Cl
• 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: 13.08241 ± 0.00019 Å
• b: 6.49259 ± 0.00009 Å
• c: 18.5129 ± 0.0003 Å
• α: 90°
• β: 105.561 ± 0.0016°
• γ: 90°
• Cell volume: 1514.82 ± 0.04 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes