Information card for entry 1542979

Structure parameters

• Common name: Menthone-4-methylthiosemicarbazone
• Chemical name: 2-[(<i>E</i>)-(2<i>S</i>,5<i>R</i>)-2-Isopropyl-5-methylcyclohexylidene]-<i>N</i>-methylhydrazine-1-carbothioamide
• Formula: C12 H23 N3 S
• Calculated formula: C12 H23 N3 S
• SMILES: C\1(=N\NC(=S)NC)C[C@@H](CC[C@@H]1C(C)C)C.C\1(=N/NC(=S)NC)C[C@@H](CC[C@H]1C(C)C)C
• Title of publication: 2-[(<i>E</i>)-(2<i>S</i>,5<i>R</i>)-2-Isopropyl-5-methylcyclohexylidene]-<i>N</i>-methylhydrazine-1-carbothioamide
• Authors of publication: de Oliveira, Adriano Bof; Beck, Johannes; Daniels, Jörg; de Farias, Renan Lira
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 3
• Pages of publication: x160459
• a: 11.5579 ± 0.0005 Å
• b: 9.9279 ± 0.0004 Å
• c: 12.5271 ± 0.0005 Å
• α: 90°
• β: 95.03 ± 0.002°
• γ: 90°
• Cell volume: 1431.89 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes