Information card for entry 4106517

Structure parameters

• Formula: C41 H31 Cl2 P
• Calculated formula: C41 H31 Cl2 P
• SMILES: P1(c2ccccc2)Cc2c(cc3ccccc3c2c2c(C1)c(cc1ccccc21)c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 9.2234 ± 0.0002 Å
• b: 17.7084 ± 0.0005 Å
• c: 9.9464 ± 0.0003 Å
• α: 90°
• β: 100.953 ± 0.002°
• γ: 90°
• Cell volume: 1594.97 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.033
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No