Information card for entry 1544395

Structure parameters

• Chemical name: 1-[(<i>E</i>)-(3-Hydroxy-4-methoxybenzylidene)amino]-3-methylthiourea
• Formula: C10 H13 N3 O2 S
• Calculated formula: C10 H13 N3 O2 S
• SMILES: S=C(N/N=C/c1ccc(OC)c(O)c1)NC
• Title of publication: 1-[(<i>E</i>)-(3-Hydroxy-4-methoxybenzylidene)amino]-3-methylthiourea
• Authors of publication: Arafath, Md. Azharul; Adam, Farook; Razali, Mohd. R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161599
• a: 9.4893 ± 0.0013 Å
• b: 13.5903 ± 0.0019 Å
• c: 9.0554 ± 0.0012 Å
• α: 90°
• β: 94.896 ± 0.002°
• γ: 90°
• Cell volume: 1163.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes