Information card for entry 4118279

Structure parameters

• Formula: C24 H21 Cl N2 O
• Calculated formula: C24 H21 Cl N2 O
• SMILES: Clc1ccc([C@@H]2[C@@H](C(=O)c3n(ccn3)c3ccccc3)CC(=C)[C@@H]2C=C)cc1
• Title of publication: Development of Diamidophosphite Ligands and Their Application to the Palladium-Catalyzed Vinyl-Substituted Trimethylenemethane Asymmetric [3 + 2] Cycloaddition
• Authors of publication: Barry M. Trost; Tom M. Lam
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11319 - 11321
• a: 10.1987 ± 0.0005 Å
• b: 6.0777 ± 0.0003 Å
• c: 16.6677 ± 0.0008 Å
• α: 90°
• β: 99.679 ± 0.003°
• γ: 90°
• Cell volume: 1018.43 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No