Information card for entry 2217118

Structure parameters

• Chemical name: Ethyl 2-benzylsulfanyl-7-(2-chlorophenyl)-5-methyl-4,7-dihydro-1,2,4-\ triazolo[1,5-a]pyrimidine-6-carboxylate
• Formula: C22 H21 Cl N4 O2 S
• Calculated formula: C22 H21 Cl N4 O2 S
• SMILES: Clc1c(C2n3nc(SCc4ccccc4)nc3NC(=C2C(=O)OCC)C)cccc1
• Title of publication: Ethyl 2-benzylsulfanyl-7-(2-chlorophenyl)-5-methyl-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: o44 - o44
• a: 7.5884 ± 0.0009 Å
• b: 10.7303 ± 0.0012 Å
• c: 14.8825 ± 0.0016 Å
• α: 70.655 ± 0.002°
• β: 86.097 ± 0.002°
• γ: 70.032 ± 0.002°
• Cell volume: 1073.3 ± 0.2 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: 0.0628
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes