Information card for entry 2232365

Structure parameters

• Chemical name: 2-{[4-(Pyridin-2-yl)pyrimidin-2-yl]sulfanyl}acetic acid
• Formula: C11 H9 N3 O2 S
• Calculated formula: C11 H9 N3 O2 S
• SMILES: c1(nc(ccn1)c1ccccn1)SCC(=O)O
• Title of publication: 2-{[4-(Pyridin-2-yl)pyrimidin-2-yl]sulfanyl}acetic acid
• Authors of publication: Wang, Lin; Dong, Hua-Ze
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2916
• a: 6.5722 ± 0.0002 Å
• b: 22.465 ± 0.0008 Å
• c: 7.4314 ± 0.0002 Å
• α: 90°
• β: 93.237 ± 0.002°
• γ: 90°
• Cell volume: 1095.45 ± 0.06 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes