Information card for entry 2218764

Structure parameters

• Chemical name: 2-[4-Benzyl-5-(2-furyl)-4H-1,2,4-triazol-3-ylsulfanyl]acetamide
• Formula: C15 H14 N4 O2 S
• Calculated formula: C15 H14 N4 O2 S
• SMILES: S(c1nnc(n1Cc1ccccc1)c1occc1)CC(=O)N
• Title of publication: 2-[4-Benzyl-5-(2-furyl)-4<i>H</i>-1,2,4-triazol-3-ylsulfanyl]acetamide
• Authors of publication: Zareef, Muhammad; Iqbal, Rashid; Arfan, Muhammad; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1259
• a: 15.995 ± 0.009 Å
• b: 7.261 ± 0.003 Å
• c: 13.598 ± 0.008 Å
• α: 90°
• β: 105.46 ± 0.02°
• γ: 90°
• Cell volume: 1522.1 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.079
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes