Information card for entry 7150347

Structure parameters

• Chemical name: 2-(4-tert-Butylphenyl)-5-[4-(5,5-diethoxy-1,3-pentadiyn-1-yl)- phenyl]-1,3,4-oxadiazole
• Formula: C27 H28 N2 O3
• Calculated formula: C27 H28 N2 O3
• SMILES: o1c(nnc1c1ccc(C#CC#CC(OCC)OCC)cc1)c1ccc(C(C)(C)C)cc1
• Title of publication: Functionalisation reactions of 2,5-diphenyl-1,3,4-oxadiazoles bearing a terminal ethynyl or butadiynyl substituent: X-ray crystal structures of the products.
• Authors of publication: Kreher, David; Batsanov, Andrei S.; Wang, Changsheng; Bryce, Martin R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 858 - 862
• a: 14.835 ± 0.005 Å
• b: 6.161 ± 0.001 Å
• c: 25.549 ± 0.003 Å
• α: 90°
• β: 91.14 ± 0.01°
• γ: 90°
• Cell volume: 2334.7 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0838
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No