Information card for entry 2239946

Structure parameters

• Chemical name: 4-(2,2-Dimethylpropanamido)pyridin-3-yl <i>N</i>,<i>N</i>-diisopropyldithiocarbamate
• Formula: C17 H27 N3 O S2
• Calculated formula: C17 H27 N3 O S2
• SMILES: c1(c(ccnc1)NC(=O)C(C)(C)C)SC(=S)N(C(C)C)C(C)C
• Title of publication: Crystal structure of 4-(2,2-dimethylpropanamido)pyridin-3-yl <i>N</i>,<i>N</i>-diisopropyldithiocarbamate
• Authors of publication: El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Baashen, Mohammed; Kariuki, Benson M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1069 - o1070
• a: 7.9776 ± 0.0007 Å
• b: 9.5412 ± 0.0009 Å
• c: 13.0541 ± 0.0014 Å
• α: 83.099 ± 0.008°
• β: 83.227 ± 0.008°
• γ: 84.608 ± 0.007°
• Cell volume: 976.33 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.2067
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes