Information card for entry 7059624

Structure parameters

• Formula: C22 H28 N4 S2
• Calculated formula: C22 H28 N4 S2
• SMILES: S=C1N(C2CCCCC2)C(=N)[C@]([C@H]1c1ccccc1)(C#N)C(=S)N(CC)CC.S=C1N(C2CCCCC2)C(=N)[C@@]([C@@H]1c1ccccc1)(C#N)C(=S)N(CC)CC
• Title of publication: A new Mumm-type rearrangement with dithiocarbamates via isocyanide-based multicomponent reaction under ultrasound irradiation: synthesis of polysubstituted pyrrolidine compounds
• Authors of publication: Moghaddam, Firouz Matloubi; Goudarzi, Mehri; Chamani, Fatemeh; Dezag, Hamid Mohammadzadeh
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 23
• Pages of publication: 9699 - 9702
• a: 18.552 ± 0.004 Å
• b: 20.072 ± 0.004 Å
• c: 6.0258 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2243.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No