Information card for entry 2214107

Structure parameters

• Chemical name: Ethyl 6-methyl-4-(2-phenyltriazol-4-yl)-2-thioxo-1,2,3,6- tetrahydropyrimidine-5-carboxylate
• Formula: C16 H17 N5 O2 S
• Calculated formula: C16 H17 N5 O2 S
• SMILES: S=C1NC(c2nn(nc2)c2ccccc2)C(=C(N1)C)C(=O)OCC
• Title of publication: Ethyl 6-methyl-4-(2-phenyltriazol-4-yl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Fang Xie; He Huang; Gang Liu; Chen-Jiang Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3076 - o3076
• a: 8.3998 ± 0.0005 Å
• b: 9.4733 ± 0.0005 Å
• c: 11.4989 ± 0.0008 Å
• α: 76.516 ± 0.002°
• β: 87.552 ± 0.002°
• γ: 68.564 ± 0.002°
• Cell volume: 827.33 ± 0.09 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0459
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes