Information card for entry 2232944

Structure parameters

• Chemical name: 4-[2-(4-methoxyphenyl)ethyl]-3-(thiophen-2-ylmethyl)-1<i>H</i>-1,2,4-triazol- 5(4<i>H</i>)-one monohydrate
• Formula: C16 H19 N3 O3 S
• Calculated formula: C16 H19 N3 O3 S
• Title of publication: 4-[2-(4-Methoxyphenyl)ethyl]-3-(thiophen-2-ylmethyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one monohydrate
• Authors of publication: Gurumoorthy, Anuradha; Gopalsamy, Vasuki; Ramamurthi, K.; Ünlüer, Dilek; Çelik, Fatih
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3188 - o3189
• a: 6.7945 ± 0.0001 Å
• b: 30.8791 ± 0.0007 Å
• c: 7.8564 ± 0.0002 Å
• α: 90°
• β: 102.057 ± 0.001°
• γ: 90°
• Cell volume: 1611.97 ± 0.06 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 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: 0.0407
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes