Information card for entry 4036904

Structure parameters

• Formula: C19 H20 Br N O
• Calculated formula: C19 H20 Br N O
• SMILES: Brc1ccccc1CN(C(=O)C)C(=C(C)C)c1ccccc1
• Title of publication: Axially Chiral Enamides: Substituent Effects, Rotation Barriers, and Implications for their Cyclization Reactions.
• Authors of publication: Clark, Andrew J.; Curran, Dennis P.; Fox, David J.; Ghelfi, Franco; Guy, Collette S.; Hay, Benjamin; James, Natalie; Phillips, Jessica M.; Roncaglia, Fabrizio; Sellars, Philip B.; Wilson, Paul; Zhang, Hanmo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5547 - 5565
• a: 15.6449 ± 0.0002 Å
• b: 9.02047 ± 0.00012 Å
• c: 23.2833 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3285.84 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No