Information card for entry 2217909

Structure parameters

• Chemical name: Ethyl 2-(5-phenyl-1,3,4-oxadiazol-2-ylsulfanyl)acetate
• Formula: C12 H12 N2 O3 S
• Calculated formula: C12 H12 N2 O3 S
• SMILES: S(c1oc(nn1)c1ccccc1)CC(=O)OCC
• Title of publication: Ethyl 2-(5-phenyl-1,3,4-oxadiazol-2-ylsulfanyl)acetate
• Authors of publication: Zareef, Muhammad; Iqbal, Rashid; Arfan, Muhammad; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o736
• a: 8.777 ± 0.003 Å
• b: 11.008 ± 0.005 Å
• c: 13.177 ± 0.006 Å
• α: 90°
• β: 103.59 ± 0.03°
• γ: 90°
• Cell volume: 1237.5 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.117
• 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