Information card for entry 1540608

Structure parameters

• Formula: C32 H37 Br Cl N3 O6 S2
• Calculated formula: C32 H37 Br Cl N3 O6 S2
• Title of publication: Diastereoselective Synthesis of α-Quaternary Aziridine-2-carboxylates via Aza-Corey-Chaykovsky Aziridination of N-tert-Butanesulfinyl Ketimino Esters.
• Authors of publication: Marsini, Maurice A.; Reeves, Jonathan T.; Desrosiers, Jean-Nicolas; Herbage, Melissa A.; Savoie, Jolaine; Li, Zhibin; Fandrick, Keith R.; Sader, C. Avery; McKibben, Bryan; Gao, Donghong A.; Cui, Jianwen; Gonnella, Nina C.; Lee, Heewon; Wei, Xudong; Roschangar, Frank; Lu, Bruce Z.; Senanayake, Chris H.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5614 - 5617
• a: 9.9554 ± 0.0003 Å
• b: 13.0776 ± 0.0004 Å
• c: 14.9103 ± 0.0004 Å
• α: 75.045 ± 0.001°
• β: 78.893 ± 0.001°
• γ: 69.659 ± 0.001°
• Cell volume: 1747.12 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No