Information card for entry 4036907

Structure parameters

• Formula: C22 H25 N O
• Calculated formula: C22 H25 N O
• SMILES: CC(=O)N(Cc1ccccc1)C(=C1CCCCC1)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: 14.954 ± 0.0003 Å
• b: 8.16087 ± 0.00011 Å
• c: 15.9498 ± 0.0003 Å
• α: 90°
• β: 112.96 ± 0.002°
• γ: 90°
• Cell volume: 1792.27 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No