Information card for entry 2204306

Structure parameters

• Chemical name: 4-Benzyl-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5(4H)-thione
• Formula: C15 H13 N3 O S
• Calculated formula: C15 H13 N3 O S
• SMILES: S=C1N(C(=NN1)c1c(O)cccc1)Cc1ccccc1
• Title of publication: 4-Benzyl-3-(2-hydroxyphenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Dege, Necmi; Çetin, Ahmet; Cansız, Ahmet; Şekerci, Memet; Cavit, Kazaz; Dinçer, Muharrem; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1883 - o1885
• a: 5.7387 ± 0.0005 Å
• b: 23.842 ± 0.003 Å
• c: 10.3045 ± 0.0009 Å
• α: 90°
• β: 104.655 ± 0.007°
• γ: 90°
• Cell volume: 1364 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes