Information card for entry 1505336

Structure parameters

• Formula: C31 H24 Cl2 N2 O2
• Calculated formula: C31 H24 Cl2 N2 O2
• SMILES: Clc1ccc(cc1)c1nc2c(c3c1COC3)CCC12CCc2c1nc(c1ccc(cc1)Cl)c1c2COC1
• Title of publication: Enantioselective synthesis of C2 -symmetric spirobipyridine ligands through cationic Rh(I)/modified-BINAP- catalyzed double [2 + 2 + 2] cycloaddition.
• Authors of publication: Wada, Azusa; Noguchi, Keiichi; Hirano, Masao; Tanaka, Ken
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 1295 - 1298
• a: 21.612 ± 0.002 Å
• b: 5.5038 ± 0.0006 Å
• c: 11.8718 ± 0.0012 Å
• α: 90°
• β: 121.939 ± 0.006°
• γ: 90°
• Cell volume: 1198.3 ± 0.2 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No