Information card for entry 4121495

Structure parameters

• Formula: C22 H19 Br N O P
• Calculated formula: C22 H19 Br N O P
• Title of publication: NHC-Cu-Catalyzed Addition of Propargylboron Reagents to Phosphinoylimines. Enantioselective Synthesis of Trimethylsilyl-Substituted Homoallenylamides and Application to the Synthesis of S-(-)-Cyclooroidin.
• Authors of publication: Mszar, Nicholas W.; Haeffner, Fredrik; Hoveyda, Amir H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 9
• Pages of publication: 3362 - 3365
• a: 27.175 ± 0.0009 Å
• b: 27.175 ± 0.0009 Å
• c: 5.2579 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3882.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No