Information card for entry 2204710

Structure parameters

• Chemical name: 5-(2-Furyl)-4-(4-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
• Formula: C13 H11 N3 O2 S
• Calculated formula: C13 H11 N3 O2 S
• SMILES: S=C1N(C(=NN1)c1occc1)c1ccc(OC)cc1
• Title of publication: 3-(2-Furyl)-4-(4-methoxyphenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Sema Öztürk Yıldırım; Mehmet Akkurt; Metin Koparır; Ahmet Cansız; Memet Şekerci; Frank W. Heinemann
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2368 - o2370
• a: 7.0789 ± 0.0006 Å
• b: 8.465 ± 0.0006 Å
• c: 21.4774 ± 0.0013 Å
• α: 90°
• β: 96.492 ± 0.005°
• γ: 90°
• Cell volume: 1278.74 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0505
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No