Information card for entry 2021772

Structure parameters

• Chemical name: 3-(3-Hydroxyphenyl)-6-methyl-1<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole
• Formula: C10 H9 N5 O
• Calculated formula: C10 H9 N5 O
• SMILES: c1(cccc(c1)O)c1n[nH]c2nc(C)nn12
• Title of publication: A new biologically active molecular scaffold: crystal structure of 7-(3-hydroxyphenyl)-4-methyl-2<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole and selective antiproliferative activity of three isomeric triazolo‒triazoles
• Authors of publication: Fusco, Sandra; Capasso, Domenica; Centore, Roberto; Di Gaetano, Sonia; Parisi, Emmanuele
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1398 - 1404
• a: 12.251 ± 0.005 Å
• b: 7.457 ± 0.003 Å
• c: 20.863 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1906 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes