Information card for entry 2223763

Structure parameters

• Chemical name: Ethyl 7-chloromethyl-5-(2-chlorophenyl)-7-hydroxy-2-methylsulfanyl-4,5,6,7-\ tetrahydro-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-6-carboxylate
• Formula: C16 H18 Cl2 N4 O3 S
• Calculated formula: C16 H18 Cl2 N4 O3 S
• SMILES: Clc1ccccc1[C@H]1[C@@H](C(=O)OCC)[C@@](CCl)(n2c(N1)nc(SC)n2)O.Clc1ccccc1[C@@H]1[C@H](C(=O)OCC)[C@](CCl)(n2c(N1)nc(SC)n2)O
• Title of publication: Ethyl 7-chloromethyl-5-(2-chlorophenyl)-7-hydroxy-2-methylsulfanyl-4,5,6,7-tetrahydro-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-6-carboxylate
• Authors of publication: Huang, Shao-wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2671
• a: 8.4534 ± 0.0014 Å
• b: 10.5082 ± 0.0017 Å
• c: 12.0846 ± 0.0019 Å
• α: 66.66 ± 0.003°
• β: 79.519 ± 0.003°
• γ: 84.795 ± 0.003°
• Cell volume: 969 ± 0.3 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: 0.075
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes