Information card for entry 2239881

Structure parameters

• Chemical name: 2-[(<i>E</i>)-4-Benzyloxy-2-hydroxybenzylidene]-<i>N</i>-cyclohexylhydrazinecarbothioamide acetonitrile hemisolvate
• Formula: C22 H26.5 N3.5 O2 S
• Calculated formula: C22 H26.5 N3.5 O2 S
• SMILES: S=C(N/N=C/c1ccc(OCc2ccccc2)cc1O)NC1CCCCC1.N#CC
• Title of publication: Crystal structure of 2-[(<i>E</i>)-4-benzyloxy-2-hydroxybenzylidene]-<i>N</i>-cyclohexylhydrazinecarbothioamide acetonitrile hemisolvate
• Authors of publication: Sajitha, N. R.; Sithambaresan, M.; Kurup, M. R. Prathapachandra
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o987 - o988
• a: 10.5345 ± 0.0004 Å
• b: 10.8341 ± 0.0004 Å
• c: 21.8169 ± 0.001 Å
• α: 97.241 ± 0.002°
• β: 92.12 ± 0.002°
• γ: 118.901 ± 0.002°
• Cell volume: 2148.72 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes