Information card for entry 2206264

Structure parameters

• Chemical name: Methyl 2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)phenyl]- 3-methoxyacrylate
• Formula: C19 H20 N4 O3 S
• Calculated formula: C19 H20 N4 O3 S
• SMILES: c1(cc(C)n2c(n1)nc(n2)SCc1ccccc1C(=C/OC)\C(=O)OC)C
• Title of publication: Methyl 2-[2-(5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-2-ylsulfanylmethyl)phenyl]-3-methoxyacrylate
• Authors of publication: De-You Teng; Feng-Qin Ji; Wei Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o1992 - o1993
• a: 8.9163 ± 0.0012 Å
• b: 9.5613 ± 0.0013 Å
• c: 12.0628 ± 0.0017 Å
• α: 102.881 ± 0.003°
• β: 90.646 ± 0.003°
• γ: 109.411 ± 0.003°
• Cell volume: 941.4 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0887
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes