Information card for entry 1551628

Structure parameters

• Common name: 4-Hydroxy-3-methoxybenzaldehyde 4-methylthiosemicarbazone
• Chemical name: 4-Hydroxy-3-methoxybenzaldehyde 4-methylthiosemicarbazone
• Formula: C10 H13 N3 O2 S
• Calculated formula: C10 H13 N3 O2 S
• SMILES: S=C(N/N=C/c1cc(OC)c(O)cc1)NC
• Title of publication: Crystal Structure of 4-Hydroxy-3-methoxybenzaldehyde-4-methylthiosemicarbazone
• Authors of publication: de Oliveira, Adriano Bof; Beck, Johannes; Daniels, Jörg; Feitosa, Bárbara Regina Santos
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2015
• Journal volume: 31
• Pages of publication: 5
• a: 8.496 ± 0.0003 Å
• b: 8.504 ± 0.0002 Å
• c: 17.2236 ± 0.0006 Å
• α: 90°
• β: 111.513 ± 0.0015°
• γ: 90°
• Cell volume: 1157.71 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No