Information card for entry 2212860

Structure parameters

• Chemical name: 5-(Quinolin-8-yloxymethyl)-1,3,4-oxadiazole-2(3H)-thione
• Formula: C12 H9 N3 O2 S
• Calculated formula: C12 H9 N3 O2 S
• SMILES: S=C1OC(=NN1)COc1cccc2cccnc12
• Title of publication: 5-(Quinolin-8-yloxymethyl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione
• Authors of publication: Ze-Bao Zheng; Ren-Tao Wu; Ji-Kun Li; Yi-Feng Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1586 - o1587
• a: 7.9322 ± 0.0008 Å
• b: 8.0513 ± 0.0008 Å
• c: 10.148 ± 0.001 Å
• α: 88.837 ± 0.004°
• β: 69.309 ± 0.003°
• γ: 73.169 ± 0.006°
• Cell volume: 577.88 ± 0.1 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: 0.066
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes