Information card for entry 2211853

Structure parameters

• Chemical name: 5-(4-Methoxyphenyl)-3-(4-nitrobenzylsulfanyl)-4,5-dihydro-3H-1,2,4-triazole
• Formula: C16 H14 N4 O3 S
• Calculated formula: C16 H14 N4 O3 S
• SMILES: S(c1[nH]c(nn1)c1ccc(OC)cc1)Cc1ccc(N(=O)=O)cc1
• Title of publication: 5-(4-Methoxyphenyl)-3-(4-nitrobenzylsulfanyl)-4,5-dihydro-3<i>H</i>-1,2,4-triazole
• Authors of publication: Ghulam Qadeer; Nasim Hasan Rama; Muhammad Zareef; Xin-Hua Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o88 - o89
• a: 8.0207 ± 0.0017 Å
• b: 8.1947 ± 0.0018 Å
• c: 12.536 ± 0.003 Å
• α: 93.926 ± 0.004°
• β: 91.031 ± 0.004°
• γ: 108.05 ± 0.004°
• Cell volume: 780.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1038
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2185
• Weighted residual factors for all reflections included in the refinement: 0.2269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes