Information card for entry 2217120

Structure parameters

• Chemical name: Ethyl 5-chloromethyl-2-methylsulfanyl-7-phenyl-4,7-dihydro- 1,2,4-triazolo[1,5-a]pyrimidine-6-carboxylate
• Formula: C16 H17 Cl N4 O2 S
• Calculated formula: C16 H17 Cl N4 O2 S
• SMILES: ClCC1=C(C(n2nc(SC)nc2N1)c1ccccc1)C(=O)OCC
• Title of publication: Ethyl 5-chloromethyl-2-methylsulfanyl-7-phenyl-4,7-dihydro-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-6-carboxylate
• Authors of publication: Dan-Dan Song; Qiong Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o45 - o45
• a: 8.928 ± 0.0008 Å
• b: 9.8217 ± 0.0009 Å
• c: 11.3775 ± 0.001 Å
• α: 106.022 ± 0.002°
• β: 102.631 ± 0.002°
• γ: 109.919 ± 0.002°
• Cell volume: 845.85 ± 0.13 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes