Information card for entry 2236861

Structure parameters

• Chemical name: Ethyl 2-(3-methyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)acetate
• Formula: C7 H11 N3 O2 S
• Calculated formula: C7 H11 N3 O2 S
• SMILES: S=C1NN=C(N1CC(=O)OCC)C
• Title of publication: Ethyl 2-(3-methyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)acetate
• Authors of publication: Karczmarzyk, Zbigniew; Pitucha, Monika; Wysocki, Waldemar; Fruziński, Andrzej; Olender, Ewa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3264 - o3265
• a: 6.4438 ± 0.0019 Å
• b: 15.2328 ± 0.0015 Å
• c: 9.9672 ± 0.0008 Å
• α: 90°
• β: 98.416 ± 0.019°
• γ: 90°
• Cell volume: 967.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1413
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes