Information card for entry 2228431

Structure parameters

• Chemical name: 4-[3-(1<i>H</i>-Imidazol-1-yl)propyl]-3-methyl-5-(thiophen-2-ylmethyl)- 4<i>H</i>-1,2,4-triazole monohydrate
• Formula: C14 H19 N5 O S
• Calculated formula: C14 H19 N5 O S
• SMILES: s1c(Cc2n(c(nn2)C)CCCn2ccnc2)ccc1.O
• Title of publication: 4-[3-(1<i>H</i>-Imidazol-1-yl)propyl]-3-methyl-5-(thiophen-2-ylmethyl)-4<i>H</i>-1,2,4-triazole monohydrate
• Authors of publication: Gurumoorthy, Anuradha; Gopalsamy, Vasuki; Ünlüer, Dilek; Kör, Gülcan; Ramamurthi, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3150 - o3151
• a: 9.5584 ± 0.0012 Å
• b: 9.4873 ± 0.001 Å
• c: 17.644 ± 0.003 Å
• α: 90°
• β: 99.36 ± 0.012°
• γ: 90°
• Cell volume: 1578.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes