Information card for entry 2239141

Structure parameters

• Chemical name: 2-(1-Benzothiophen-2-yl)-4<i>H</i>-1,3,4-oxadiazin-5(6<i>H</i>)-one
• Formula: C11 H8 N2 O2 S
• Calculated formula: C11 H8 N2 O2 S
• SMILES: O=C1COC(=NN1)c1cc2c(s1)cccc2
• Title of publication: 2-(1-Benzothiophen-2-yl)-4<i>H</i>-1,3,4-oxadiazin-5(6<i>H</i>)-one
• Authors of publication: Sun, Hong-Shun; Li, Yu-Long; Xu, Ning; Shen, Lin-Jiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o41
• a: 7.495 ± 0.0015 Å
• b: 6.035 ± 0.0012 Å
• c: 22.412 ± 0.005 Å
• α: 90°
• β: 93.08 ± 0.03°
• γ: 90°
• Cell volume: 1012.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes