Information card for entry 2240614

Structure parameters

• Chemical name: 4-Hydroxy-3-methoxybenzaldehyde 4-methylthiosemicarbazone methanol monosolvate
• Formula: C16 H19 N3 O3 S
• Calculated formula: C16 H19 N3 O3 S
• SMILES: S=C(N/N=C/c1ccc(O)c(OC)c1)Nc1ccccc1.OC
• Title of publication: Crystal structure of 4-hydroxy-3-methoxybenzaldehyde 4-methylthiosemicarbazone methanol monosolvate
• Authors of publication: de Oliveira, Adriano Bof; Beck, Johannes; Landvogt, Christian; Feitosa, Bárbara Regina Santos
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o313 - o314
• a: 11.1833 ± 0.0002 Å
• b: 8.4207 ± 0.0002 Å
• c: 17.2521 ± 0.0004 Å
• α: 90°
• β: 95.752 ± 0.001°
• γ: 90°
• Cell volume: 1616.47 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes