Information card for entry 4033184

Structure parameters

• Chemical name: 'Compound 2a'
• Formula: C20 H18
• Calculated formula: C20 H18
• SMILES: C1(=C[C@@H]2CC(=C[C@@H]2C1)c1ccccc1)c1ccccc1
• Title of publication: Role of Regioisomeric Bicyclo[3.3.0]octa-2,5-diene Ligands in Rh Catalysis: Synthesis, Structural Analysis, Theoretical Study, and Application in Asymmetric 1,2- and 1,4-Additions.
• Authors of publication: Mühlhäuser, Tina; Savin, Alex; Frey, Wolfgang; Baro, Angelika; Schneider, Andreas J.; Döteberg, Heinz-Günter; Bauer, Florian; Köhn, Andreas; Laschat, Sabine
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13468 - 13480
• a: 12.0569 ± 0.0008 Å
• b: 4.7415 ± 0.0003 Å
• c: 13.0804 ± 0.0009 Å
• α: 90°
• β: 111.418 ± 0.005°
• γ: 90°
• Cell volume: 696.14 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 2
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No