Information card for entry 2207254

Structure parameters

• Chemical name: 5-Phenoxymethyl-1,3,4-oxadiazole-2(3H)-thione
• Formula: C9 H8 N2 O2 S
• Calculated formula: C9 H8 N2 O2 S
• SMILES: S=C1OC(=NN1)COc1ccccc1
• Title of publication: 5-Phenoxymethyl-1,3,4-oxadiazole-2(3<i>H</i>)-thione
• Authors of publication: Thamotharan, S.; Parthasarathi, V.; Anandha Babu, G.; Hunnur, Raveendra K.; Badami, Bharati; Linden, Anthony
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3746 - o3747
• a: 9.3233 ± 0.0008 Å
• b: 4.9446 ± 0.0005 Å
• c: 10.2051 ± 0.001 Å
• α: 90°
• β: 91.388 ± 0.005°
• γ: 90°
• Cell volume: 470.32 ± 0.08 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes