Information card for entry 2228974

Structure parameters

• Chemical name: 2-(pyrimidin-2-ylsulfanyl)acetic acid
• Formula: C6 H6 N2 O2 S
• Calculated formula: C6 H6 N2 O2 S
• SMILES: S(CC(=O)O)c1ncccn1
• Title of publication: Monoclinic polymorph of 2-(pyrimidin-2-ylsulfanyl)acetic acid
• Authors of publication: Ramos Silva, Manuela; Pereira Silva, Pedro S.; Yuste, Consuelo; Paixão, José A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o340
• a: 8.2617 ± 0.0003 Å
• b: 10.3028 ± 0.0004 Å
• c: 9.9289 ± 0.0003 Å
• α: 90°
• β: 119.845 ± 0.002°
• γ: 90°
• Cell volume: 733.05 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes