Information card for entry 7153036

Structure parameters

• Formula: C25 H27 N O2
• Calculated formula: C25 H27 N O2
• SMILES: N1(CC(OC1=O)/C(=C\CC)C(=C=C(C)C)c1ccccc1)Cc1ccccc1
• Title of publication: Gorlos-phos: addressing the stereoselectivity in palladium-catalyzed exo-mode cyclization of allenes with a nucleophilic functionality.
• Authors of publication: Ye, Juntao; Li, Suhua; Ma, Shengming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 32
• Pages of publication: 5370 - 5373
• a: 38.342 ± 0.003 Å
• b: 38.342 ± 0.003 Å
• c: 5.7826 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8501.1 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No