Information card for entry 2205482

Structure parameters

• Common name: 2-(methylsulfanyl)nicotinic acid
• Chemical name: 2-(methylsulfanyl)nicotinic acid
• Formula: C7 H7 N O2 S
• Calculated formula: C7 H7 N O2 S
• SMILES: S(c1ncccc1C(=O)O)C
• Title of publication: 2-(Methylsulfanyl)nicotinic acid
• Authors of publication: Srinivas Basavoju; C. Malla Reddy; Gautam R. Desiraju
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o822 - o823
• a: 3.9834 ± 0.001 Å
• b: 25.373 ± 0.007 Å
• c: 7.465 ± 0.002 Å
• α: 90°
• β: 101.38 ± 0.004°
• γ: 90°
• Cell volume: 739.7 ± 0.3 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: 0.0868
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes