Information card for entry 7155253

Structure parameters

• Formula: C15 H20 Br N O4 S
• Calculated formula: C15 H20 Br N O4 S
• SMILES: Brc1ccccc1[C@H](SCC(=O)OC)NC(=O)OC(C)(C)C
• Title of publication: Asymmetric additions of thioglycolates and N-Boc aldimines catalyzed by a bifunctional tertiary-amine squaramide.
• Authors of publication: Feng, Bo-Xu; Wang, Bin; Li, Xin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 39
• Pages of publication: 9206 - 9209
• a: 5.168 ± 0.0005 Å
• b: 10.0269 ± 0.0012 Å
• c: 32.073 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1662 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0198
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.0444
• 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