Information card for entry 4513909

Structure parameters

• Formula: C17 H24 N2 O S3
• Calculated formula: C17 H24 N2 O S3
• SMILES: S1C(C(SC(=S)NCc2ccccc2)N(C1(C)C)C(=O)C)(C)C
• Title of publication: Four-Component Reaction for the Synthesis of Dithiocarbamates Starting from Cyclic Imines.
• Authors of publication: Schlüter, Torben; Ziyaei Halimehjani, Azim; Wachtendorf, Daniel; Schmidtmann, Marc; Martens, Jürgen
• Journal of publication: ACS combinatorial science
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 456 - 460
• a: 17.6665 ± 0.0007 Å
• b: 8.8044 ± 0.0003 Å
• c: 12.3437 ± 0.0005 Å
• α: 90°
• β: 98.647 ± 0.0019°
• γ: 90°
• Cell volume: 1898.15 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No