Information card for entry 4119925

Structure parameters

• Formula: C19 H20 Br N O3 S
• Calculated formula: C19 H20 Br N O3 S
• Title of publication: Asymmetric N-Heterocyclic Carbene Catalyzed Addition of Enals to Nitroalkenes: Controlling Stereochemistry via the Homoenolate Reactivity Pathway To Access δ-Lactams
• Authors of publication: Nicholas A. White; Daniel A. DiRocco; Tomislav Rovis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8504 - 8507
• a: 5.8036 ± 0.0005 Å
• b: 21.9511 ± 0.0018 Å
• c: 14.3746 ± 0.0012 Å
• α: 90°
• β: 95.263 ± 0.005°
• γ: 90°
• Cell volume: 1823.5 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No