Information card for entry 7218340

Structure parameters

• Formula: C18 H20 N2 S
• Calculated formula: C18 H20 N2 S
• SMILES: c1ccccc1/N=C1/N(C(C)C)C[C@@H](c2ccccc2)S1
• Title of publication: Efficient Pyrrolidine Catalyzed Cycloaddition of Aziridines with Isothiocyanates, Isoselenocyanates and Carbon Disulfide “On Water”
• Authors of publication: Punniyamurthy, Tharmalingam; Sengoden, Mani; Vijay, Murugan; Balakumar, Emayavaramban
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 10.2531 ± 0.0003 Å
• b: 9.5647 ± 0.0003 Å
• c: 17.478 ± 0.0006 Å
• α: 90°
• β: 104.131 ± 0.002°
• γ: 90°
• Cell volume: 1662.16 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No