Information card for entry 1507454

Structure parameters

• Formula: C29 H30 N O2 P
• Calculated formula: C29 H30 N O2 P
• SMILES: P(c1c(c2c(cc1)cccc2O)C(=O)N(C(C)C)C(C)C)(c1ccccc1)c1ccccc1
• Title of publication: A Novel Class of Nonbiaryl Atropisomeric P,O-Ligands for Palladium-Catalyzed Asymmetric Allylic Alkylation†
• Authors of publication: Dai, Wei-Min; Yeung, Kelly Ka Yim; Liu, Jin-Teng; Zhang, Ye; Williams, Ian D.
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1615
• a: 14.0092 ± 0.0008 Å
• b: 11.9178 ± 0.0007 Å
• c: 16.5822 ± 0.001 Å
• α: 90°
• β: 114.921 ± 0.001°
• γ: 90°
• Cell volume: 2510.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No