Information card for entry 2220344

Structure parameters

• Chemical name: 3-{[4-(4-Pyridyl)pyrimidin-2-yl]sulfanylmethyl}benzoic acid
• Formula: C17 H13 N3 O2 S
• Calculated formula: C17 H13 N3 O2 S
• SMILES: S(c1nc(c2ccncc2)ccn1)Cc1cc(ccc1)C(=O)O
• Title of publication: 3-{[4-(4-Pyridyl)pyrimidin-2-yl]sulfanylmethyl}benzoic acid
• Authors of publication: Zhu, Hai-Bin; Wang, Hai; Ji, Jun-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2347
• a: 4.413 ± 0.0009 Å
• b: 10.458 ± 0.002 Å
• c: 16.432 ± 0.003 Å
• α: 87.79 ± 0.03°
• β: 89.9 ± 0.03°
• γ: 80.48 ± 0.03°
• Cell volume: 747.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1144
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes