Information card for entry 2223833

Structure parameters

• Chemical name: 2-(Phenylsulfanyl)pyridine-3-carboxylic acid
• Formula: C12 H9 N O2 S
• Calculated formula: C12 H9 N O2 S
• SMILES: OC(=O)c1cccnc1Sc1ccccc1
• Title of publication: 2-(Phenylsulfanyl)pyridine-3-carboxylic acid
• Authors of publication: Khan, Muhammad Naeem; Khan, Misbahul Ain; Arshad, Muhammad Nadeem; Khan, Islam Ullah; Rehman, Salma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2662
• a: 7.2201 ± 0.0004 Å
• b: 7.6653 ± 0.0004 Å
• c: 19.9537 ± 0.0011 Å
• α: 97.895 ± 0.003°
• β: 98.52 ± 0.003°
• γ: 91.661 ± 0.003°
• Cell volume: 1080.41 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1508
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.2239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes