Information card for entry 2240170

Structure parameters

• Chemical name: 2-(Adamantan-1-yl)-5-(4-bromophenyl)-1,3,4-oxadiazole
• Formula: C18 H19 Br N2 O
• Calculated formula: C18 H19 Br N2 O
• SMILES: Brc1ccc(cc1)c1oc(nn1)C12CC3CC(C1)CC(C2)C3
• Title of publication: Crystal structure of 2-(adamantan-1-yl)-5-(4-bromophenyl)-1,3,4-oxadiazole
• Authors of publication: Alzoman, Nourah Z.; El-Emam, Ali A.; Ghabbour, Hazem A.; Chidan Kumar, C. S.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: o1231 - o1232
• a: 13.2571 ± 0.0005 Å
• b: 6.4753 ± 0.0003 Å
• c: 19.6761 ± 0.0007 Å
• α: 90°
• β: 114.924 ± 0.002°
• γ: 90°
• Cell volume: 1531.76 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0398
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes