Information card for entry 7150349

Structure parameters

• Chemical name: 2-(3-{4-[5-(4-tert-Butylphenyl)-1,3,4-oxadiazol-2-yl]-phenyl}- prop-2-ynylidene)-1,3-dithiole-4,5-dicarboxylic acid dimethyl ester
• Formula: C28 H24 N2 O5 S2
• Calculated formula: C28 H24 N2 O5 S2
• SMILES: S1C(SC(=C1C(=O)OC)C(=O)OC)=CC#Cc1ccc(c2oc(nn2)c2ccc(C(C)(C)C)cc2)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: 10.878 ± 0.001 Å
• b: 11 ± 0.001 Å
• c: 12.705 ± 0.001 Å
• α: 114.866 ± 0.01°
• β: 105.881 ± 0.01°
• γ: 97.048 ± 0.01°
• Cell volume: 1276.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No