Information card for entry 1508012

Structure parameters

• Formula: C21 H24 N2 O
• Calculated formula: C21 H24 N2 O
• SMILES: O=C1CCCC[C@@]1([C@H](C(CC=C)(C#N)C#N)c1ccccc1)CC
• Title of publication: A palladium-catalysed enolate alkylation cascade for the formation of adjacent quaternary and tertiary stereocentres.
• Authors of publication: Streuff, Jan; White, David E.; Virgil, Scott C.; Stoltz, Brian M.
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 192 - 196
• a: 6.7294 ± 0.0002 Å
• b: 15.7191 ± 0.0005 Å
• c: 17.4651 ± 0.0006 Å
• α: 90°
• β: 98.474 ± 0.001°
• γ: 90°
• Cell volume: 1827.29 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.512
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No