Information card for entry 2206621

Structure parameters

• Chemical name: Methyl 4-tert-butoxycarbonyl-N-cyanopiperazine-1-carboximidothioate
• Formula: C12 H20 N4 O2 S
• Calculated formula: C12 H20 N4 O2 S
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)\C(=N\C#N)SC
• Title of publication: Methyl 4-<i>tert</i>-butoxycarbonyl-<i>N</i>-cyanopiperazine-1-carboximidothioate
• Authors of publication: Bi-Jian Lan; Peng Guo; Zhen-Guang Zou; Yin-Xiang Lu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o3022 - o3024
• a: 6.358 ± 0.002 Å
• b: 9.382 ± 0.003 Å
• c: 24.646 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1470.2 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes