Information card for entry 2311406

Structure parameters

• Chemical name: (<i>E</i>)-2,6-Di-<i>tert</i>-butyl-4-{[2-(pyridin-2-yl)hydrazin-1-ylidene)methyl}phenol
• Formula: C20 H27 N3 O
• Calculated formula: C20 H27 N3 O
• SMILES: Oc1c(cc(cc1C(C)(C)C)/C=N/Nc1ncccc1)C(C)(C)C
• Title of publication: Crystal structure and DFT study of (<i>E</i>)-2,6-di-<i>tert</i>-butyl-4-{[2-(pyridin-2-yl)hydrazin-1-yl-idene)meth-yl}phenol.
• Authors of publication: Faizi, Md Serajul Haque; Haque, Ashanul; Dege, Mustafa; Dege, Necmi; Malysheva, Maria L.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1449 - 1452
• a: 29.5091 ± 0.0015 Å
• b: 6.227 ± 0.0004 Å
• c: 20.2703 ± 0.001 Å
• α: 90°
• β: 91.13 ± 0.004°
• γ: 90°
• Cell volume: 3724 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1935
• Residual factor for significantly intense reflections: 0.101
• Weighted residual factors for significantly intense reflections: 0.268
• Weighted residual factors for all reflections included in the refinement: 0.3213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No