Information card for entry 4023777

Structure parameters

• Formula: C14 H24 N2 O S2
• Calculated formula: C14 H24 N2 O S2
• SMILES: [C@@H]12[C@H](CC[C@@H](CC1)N(C2=O)C)SC(=S)N(CC)CC.[C@H]12[C@@H](CC[C@H](CC1)N(C2=O)C)SC(=S)N(CC)CC
• Title of publication: Thermal Elimination of Diethyldithiocarbamates and Application in the Synthesis of (±)-Ferrugine
• Authors of publication: Shamim Ahmed; Luke A. Baker; Richard S. Grainger; Paolo Innocenti; Camilo E. Quevedo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8116 - 8119
• a: 22.3823 ± 0.0009 Å
• b: 22.3823 ± 0.0009 Å
• c: 6.5334 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3273 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54248 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No