Information card for entry 2211743

Structure parameters

• Chemical name: 2-(4-Chloroanilino)carbonylmethyl piperidine-1-carbodithioate
• Formula: C14 H17 Cl N2 O S2
• Calculated formula: C14 H17 Cl N2 O S2
• SMILES: S=C(SCC(=O)Nc1ccc(Cl)cc1)N1CCCCC1
• Title of publication: 2-(4-Chloroanilino)carbonylmethyl piperidine-1-carbodithioate
• Authors of publication: Zhou, Fu-Hui; Zhao, Hong-Bin; Li, Zhi-Gang; Hu, Ning-Hai; Xu, Jing-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o291 - o292
• a: 7.2299 ± 0.001 Å
• b: 10.8186 ± 0.0015 Å
• c: 10.8659 ± 0.0015 Å
• α: 83.026 ± 0.002°
• β: 71.732 ± 0.002°
• γ: 71.615 ± 0.002°
• Cell volume: 765.63 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes