Information card for entry 2213360

Structure parameters

• Chemical name: 2-[(5,6,7-Trimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)methyl]benzoic acid
• Formula: C16 H16 N4 O2 S
• Calculated formula: C16 H16 N4 O2 S
• SMILES: c1(ccccc1CSc1nc2n(c(c(c(C)n2)C)C)n1)C(=O)O
• Title of publication: 2-[(5,6,7-Trimethyl[1,2,4]triazolo[1,5-<i>a</i>]pyrimidin-2-ylsulfanyl)methyl]benzoic acid
• Authors of publication: Yan-Zhen He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2675 - o2675
• a: 7.9704 ± 0.0005 Å
• b: 13.3058 ± 0.0008 Å
• c: 15.9084 ± 0.0009 Å
• α: 110.257 ± 0.001°
• β: 96.446 ± 0.001°
• γ: 92.62 ± 0.001°
• Cell volume: 1566.28 ± 0.16 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0811
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes