Information card for entry 7105144

Structure parameters

• Formula: C14 H20 Br N O S
• Calculated formula: C14 H20 Br N O S
• SMILES: Brc1ccc([C@H]2N(S(=O)C(C)(C)C)CCC2)cc1
• Title of publication: Asymmetric synthesis of 2-substituted pyrrolidines by addition of Grignard reagents to gamma-chlorinated N-tert-butanesulfinyl imine.
• Authors of publication: Reddy, Leleti Rajender; Prashad, Mahavir
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 46
• Journal issue: 2
• Pages of publication: 222 - 224
• a: 6.1888 ± 0.0004 Å
• b: 10.092 ± 0.0006 Å
• c: 24.6826 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1541.61 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No