Information card for entry 4026358

Structure parameters

• Formula: C16 H20 Br N O
• Calculated formula: C16 H20 Br N O
• Title of publication: Bond Rotation Dynamics of Enamides: The Effect of the Acyl Group and Potential for Chirality Transfer during 5-Endo Trig Radical Cyclizations
• Authors of publication: Andrew J. Clark; Dennis P. Curran; Joanna V. Geden; Natalie James; Paul Wilson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4546 - 4551
• a: 14.1009 ± 0.0003 Å
• b: 12.1784 ± 0.0002 Å
• c: 17.5284 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3010.09 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No