Information card for entry 2243986

Structure parameters

• Chemical name: 2-{[(<i>E</i>)-(3-Cyclobutyl-1<i>H</i>-1,2,4-triazol-5-yl)imino]methyl}phenol
• Formula: C13 H14 N4 O
• Calculated formula: C13 H14 N4 O
• SMILES: [nH]1nc(/N=C/c2ccccc2O)nc1C1CCC1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2-{[(<i>E</i>)-(3-cyclobutyl-1<i>H</i>-1,2,4-triazol-5-yl)imino]methyl}phenol
• Authors of publication: Gumus, Mustafa Kemal; Sen, Fatih; Kansiz, Sevgi; Dege, Necmi; Saif, Eiad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 12
• Pages of publication: 1267 - 1271
• a: 5.2717 ± 0.0003 Å
• b: 24.9066 ± 0.0014 Å
• c: 14.8628 ± 0.0007 Å
• α: 90°
• β: 96.214 ± 0.004°
• γ: 90°
• Cell volume: 1940.02 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes