Information card for entry 7150348

Structure parameters

• Chemical name: {3-[5-(4-tert-Butylphenyl)-1,3,4-oxadiazol-2-yl]-phenyl}- propynal
• Formula: C21 H18 N2 O2
• Calculated formula: C21 H18 N2 O2
• SMILES: o1c(nnc1c1ccc(C#CC=O)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: 11.945 ± 0.002 Å
• b: 6.183 ± 0.001 Å
• c: 23.46 ± 0.005 Å
• α: 90°
• β: 97.94 ± 0.01°
• γ: 90°
• Cell volume: 1716 ± 0.5 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: 0.0737
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No