Information card for entry 2233894

Structure parameters

• Chemical name: Ethyl ({5-[5'-(2-ethoxy-2-oxoethoxy)-4,4''-difluoro-1,1':3',1''-terphenyl- 4'-yl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetate
• Formula: C28 H24 F2 N2 O6 S
• Calculated formula: C28 H24 F2 N2 O6 S
• SMILES: CCOC(=O)COc1cc(cc(c1c1nnc(o1)SCC(=O)OCC)c1ccc(cc1)F)c1ccc(cc1)F
• Title of publication: Ethyl ({5-[5'-(2-ethoxy-2-oxoethoxy)-4,4''-difluoro-1,1':3',1''-terphenyl-4'-yl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetate
• Authors of publication: Fun, Hoong-Kun; Arshad, Suhana; Samshuddin, S.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o674 - o675
• a: 8.2721 ± 0.0008 Å
• b: 10.274 ± 0.001 Å
• c: 16.2342 ± 0.0016 Å
• α: 81.058 ± 0.002°
• β: 82.987 ± 0.002°
• γ: 83.646 ± 0.002°
• Cell volume: 1346.8 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes