Information card for entry 2215807

Structure parameters

• Chemical name: Ethyl (1-methyl-3-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetate
• Formula: C13 H15 N3 O2 S
• Calculated formula: C13 H15 N3 O2 S
• SMILES: N1N(C(=S)N(C=1c1ccccc1)CC(=O)OCC)C
• Title of publication: Ethyl (1-methyl-3-phenyl-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)acetate
• Authors of publication: Kruszynski, Rafal; Trzesowska, Agata; Przybycin, Magdalena; Dopieralski, Mariusz; Dobosz, Maria
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4371 - o4371
• a: 7.6493 ± 0.0008 Å
• b: 12.8459 ± 0.001 Å
• c: 14.2061 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1395.9 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes