Information card for entry 2232942

Structure parameters

• Chemical name: 2-Chloro-5-({[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)pyridine
• Formula: C15 H12 Cl N3 O2 S
• Calculated formula: C15 H12 Cl N3 O2 S
• SMILES: COc1ccc(cc1)c1nnc(o1)SCc1cnc(cc1)Cl
• Title of publication: 2-Chloro-5-({[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)pyridine
• Authors of publication: Ji, Hao; Xu, Xu-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3490
• a: 12.311 ± 0.002 Å
• b: 8.1229 ± 0.0015 Å
• c: 29.956 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2995.6 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1257
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes