Information card for entry 4025135

Structure parameters

• Formula: C17 H21 N O3 S
• Calculated formula: C17 H21 N O3 S
• SMILES: S(=O)(=O)(N[C@H]([C@H](O)CC)c1ccccc1)c1ccc(C)cc1
• Title of publication: BF3.OEt2-Mediated Highly Regioselective SN2-Type Ring-Opening ofN-Activated Aziridines andN-Activated Azetidines by Tetraalkylammonium Halides
• Authors of publication: Manas K. Ghorai; Amit Kumar; Deo Prakash Tiwari
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 137 - 151
• a: 9.919 ± 0.002 Å
• b: 7.3305 ± 0.0017 Å
• c: 11.891 ± 0.003 Å
• α: 90°
• β: 109.874 ± 0.003°
• γ: 90°
• Cell volume: 813.1 ± 0.3 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: 0.0811
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No