Information card for entry 2210616

Structure parameters

• Chemical name: 5-[3-(quinolin-8-yloxy)propyl]-1,3,4-oxadiazole-2(3H)-thione
• Formula: C14 H13 N3 O2 S
• Calculated formula: C14 H13 N3 O2 S
• SMILES: S=C1OC(=NN1)CCCOc1c2ncccc2ccc1
• Title of publication: 5-[3-(Quinolin-8-yloxy)propyl]-1,3,4-oxadiazole-2(3<i>H</i>)-thione
• Authors of publication: Ren-Tao Wu; Jing-Rong Lu; Yi-Feng Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4293 - o4295
• a: 7.3208 ± 0.0005 Å
• b: 11.5523 ± 0.0007 Å
• c: 16.7934 ± 0.001 Å
• α: 84.271 ± 0.003°
• β: 89.326 ± 0.004°
• γ: 75.357 ± 0.002°
• Cell volume: 1367.13 ± 0.15 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: 0.0454
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes