Information card for entry 2212408

Structure parameters

• Chemical name: Butyl 2-(piperidine-1-carbothioylsulfanyl)acetate
• Formula: C12 H21 N O2 S2
• Calculated formula: C12 H21 N O2 S2
• SMILES: C1CCCCN1C(=S)SCC(=O)OCCCC
• Title of publication: Butyl 2-(piperidine-1-carbothioylsulfanyl)acetate
• Authors of publication: Zhao, Hong-Bin; Cao, Hua; Xu, Yong-Jun; Yang, Pan-Long; Liu, Yan-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o865 - o866
• a: 6.504 ± 0.003 Å
• b: 24.123 ± 0.012 Å
• c: 9.506 ± 0.005 Å
• α: 90°
• β: 107.513 ± 0.007°
• γ: 90°
• Cell volume: 1422.3 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes