Information card for entry 2235065

Structure parameters

• Chemical name: 4-[2-(4-Hydroxyphenyl)ethyl]-3-propyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Formula: C13 H17 N3 O2
• Calculated formula: C13 H17 N3 O2
• SMILES: O=c1[nH]nc(n1CCc1ccc(O)cc1)CCC
• Title of publication: 4-[2-(4-Hydroxyphenyl)ethyl]-3-propyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Öztürk Yildirim, Sema; Butcher, Ray J.; Ünlüer, Dilek; Köysal, Yavuz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1651 - o1652
• a: 26.267 ± 0.0004 Å
• b: 26.3371 ± 0.0004 Å
• c: 15.9037 ± 0.0003 Å
• α: 90°
• β: 111.871 ± 0.0019°
• γ: 90°
• Cell volume: 10210.2 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes