Information card for entry 2204500

Structure parameters

• Chemical name: Methyl 2-{[3-(4-methylsulfanyl)phenyl-1,2,4-oxadiazol- 5-yl]methoxy}phenylacetate
• Formula: C19 H18 N2 O4 S
• Calculated formula: C19 H18 N2 O4 S
• SMILES: S(C)c1ccc(cc1)c1nc(on1)COc1ccccc1CC(=O)OC
• Title of publication: Methyl 2-{[3-(4-methylsulfanyl)phenyl-1,2,4-oxadiazol-5-yl]methoxy}phenylacetate
• Authors of publication: Wang, Hai-Bo; Chen, Jia-Hui; Pu, Yue-Qing; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2122 - o2124
• a: 8.358 ± 0.0017 Å
• b: 10.522 ± 0.002 Å
• c: 10.581 ± 0.002 Å
• α: 90.13 ± 0.03°
• β: 102.08 ± 0.03°
• γ: 99.73 ± 0.03°
• Cell volume: 896.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes