Information card for entry 2233955

Structure parameters

• Chemical name: 4-Benzyl-<i>N</i>-methylpiperazine-1-carbothioamide
• Formula: C13 H19 N3 S
• Calculated formula: C13 H19 N3 S
• SMILES: S=C(NC)N1CCN(CC1)Cc1ccccc1
• Title of publication: 4-Benzyl-<i>N</i>-methylpiperazine-1-carbothioamide
• Authors of publication: Alanazi, Amer M.; El-Emam, Ali A.; El-Brollosy, Nasser R.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o712 - o713
• a: 5.8472 ± 0.0001 Å
• b: 80.3936 ± 0.0009 Å
• c: 8.6219 ± 0.0001 Å
• α: 90°
• β: 103.292 ± 0.001°
• γ: 90°
• Cell volume: 3944.39 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes