Information card for entry 4023778

Structure parameters

• Formula: C15 H20 Cl N O5
• Calculated formula: C15 H20 Cl N O5
• SMILES: [C@@H]12CC[C@@H](CC[C@H]1C(=O)c1ccccc1)[NH+]2C.[C@H]12CC[C@H](CC[C@@H]1C(=O)c1ccccc1)[NH+]2C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• 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: 9.9385 ± 0.0004 Å
• b: 10.4713 ± 0.0003 Å
• c: 29.9752 ± 0.0011 Å
• α: 90°
• β: 93.959 ± 0.002°
• γ: 90°
• Cell volume: 3112.05 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1934
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.2366
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No