Information card for entry 4106520

Structure parameters

• Formula: C17 H22 Cl O5 P
• Calculated formula: C17 H22 Cl O5 P
• SMILES: P(=O)(OCC)(OCC)[C@@]1(c2ccc(Cl)cc2)CC(=C[C@@H]1C)C(=O)O
• Title of publication: Application of a New Chiral Phosphepine to the Catalytic Asymmetric Synthesis of Highly Functionalized Cyclopentenes That Bear an Array of Heteroatom-Substituted Quaternary Stereocenters
• Authors of publication: Yuji Fujiwara; Gregory C. Fu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 12293 - 12297
• a: 13.1781 ± 0.0003 Å
• b: 9.1516 ± 0.0002 Å
• c: 15.7055 ± 0.0003 Å
• α: 90°
• β: 99.371 ± 0.001°
• γ: 90°
• Cell volume: 1868.82 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.027
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0712
• 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