Information card for entry 2209987

Structure parameters

• Chemical name: 4-[5-(benzylsulfanyl)-1,3,4-oxadiazol-2-yl]pyridine
• Formula: C14 H11 N3 O S
• Calculated formula: C14 H11 N3 O S
• SMILES: S(Cc1ccccc1)c1oc(nn1)c1ccncc1
• Title of publication: 4-[5-(Benzylsulfanyl)-1,3,4-oxadiazol-2-yl]pyridine from a single-pot reaction
• Authors of publication: Singh, N. K.; Butcher, Ray J.; Bharty, Manoj Kumar; Srivastava, Ajay K.; Tripathi, Pratibha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3473 - o3474
• a: 11.2294 ± 0.0006 Å
• b: 7.5234 ± 0.0004 Å
• c: 31.1642 ± 0.0015 Å
• α: 90°
• β: 92.824 ± 0.001°
• γ: 90°
• Cell volume: 2629.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0924
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes