Information card for entry 4118203

Structure parameters

• Formula: C12 H22 Br N O5 S
• Calculated formula: C12 H22 Br N O5 S
• Title of publication: Modular Functionalization of Allenes to Aminated Stereotriads
• Authors of publication: Christopher S. Adams; Luke A. Boralsky; Ilia A. Guzei; Jennifer M. Schomaker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 10807 - 10810
• a: 13.891 ± 0.002 Å
• b: 10.0196 ± 0.0018 Å
• c: 22.79 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3172 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No