Information card for entry 2206530

Structure parameters

• Chemical name: 2-(Acetylsulfanyl)pyridine N-oxide
• Formula: C7 H7 N O3 S
• Calculated formula: C7 H7 N O3 S
• SMILES: C(=O)(CSc1ccccn1=O)O
• Title of publication: 2-(Acetylsulfanyl)pyridine <i>N</i>-oxide
• Authors of publication: Samuel Robinson Jebas; Thailampillai Balasubramanian; Balasingh Ravidurai; Sudalaiandi Kumaresan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2677 - o2678
• a: 9.826 ± 0.004 Å
• b: 13.596 ± 0.002 Å
• c: 11.99 ± 0.005 Å
• α: 90°
• β: 102.06 ± 0.04°
• γ: 90°
• Cell volume: 1566.4 ± 1 ų
• Cell temperature: 303 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 significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.1496
• 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