Information card for entry 7112476

Structure parameters

• Formula: C20 H17 N O2
• Calculated formula: C20 H17 N O2
• SMILES: O=C1Oc2c([C@@]1(Cc1ccccc1)C/C(=C/C#N)C)cccc2
• Title of publication: Ligand-controlled E/Z selectivity and enantioselectivity in palladium-catalyzed allylation of benzofuranones with 1,2-disubstituted allylic carbonates
• Authors of publication: Kohsuke Ohmatsu; Mitsunori Ito; Takashi Ooi
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4554
• a: 6.6395 ± 0.001 Å
• b: 15.61 ± 0.002 Å
• c: 7.8147 ± 0.0012 Å
• α: 90°
• β: 91.71 ± 0.003°
• γ: 90°
• Cell volume: 809.6 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No