Information card for entry 2241175

Structure parameters

• Chemical name: 1-(2-Hydroxy-5-methoxyphenyl)ethanone 4,4-dimethylthiosemicarbazone
• Formula: C12 H17 N3 O2 S
• Calculated formula: C12 H17 N3 O2 S
• SMILES: S=C(N(C)C)N/N=C(/c1c(O)ccc(OC)c1)C
• Title of publication: The crystal structure of 1-(2-hydroxy-5-methoxyphenyl)ethanone 4,4-dimethylthiosemicarbazone
• Authors of publication: Anderson, Brian J.; Freedman, Michael B.; Smolenski, Victoria A.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o811 - o812
• a: 15.7097 ± 0.0012 Å
• b: 7.83 ± 0.0005 Å
• c: 21.2351 ± 0.0019 Å
• α: 90°
• β: 92.635 ± 0.008°
• γ: 90°
• Cell volume: 2609.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.1956
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes