Information card for entry 1520729

Structure parameters

• Formula: C25 H31 N O3 S2
• Calculated formula: C25 H31 N O3 S2
• Title of publication: Stereoselective Alkylation of (S)-N-Acyl-4-isopropyl-1,3-thiazolidine-2-thiones Catalyzed by (Me3P)2NiCl2.
• Authors of publication: Fernández-Valparís, Javier; Romo, Juan Manuel; Romea, Pedro; Urpí, Fèlix; Kowalski, Hubert; Font-Bardia, Mercè
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 14
• Pages of publication: 3540 - 3543
• a: 6.6067 ± 0.0003 Å
• b: 19.709 ± 0.001 Å
• c: 9.7407 ± 0.0005 Å
• α: 90°
• β: 109.22 ± 0.002°
• γ: 90°
• Cell volume: 1197.65 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No