Information card for entry 4022063

Structure parameters

• Common name: 06095
• Formula: C32 H32 Cl2 N2 O2
• Calculated formula: C32 H32 Cl2 N2 O2
• SMILES: O=C1N([C@@H]([C@@H](N1C)C)c1ccccc1)c1cc2CCCc2cc1c1c(OC)ccc2ccccc12.C(Cl)Cl
• Title of publication: Rhodium(I)-Catalyzed [2 + 2 + 2] Cycloadditions of Ynamides in the Synthesis of Amide-Substituted Chiral Biaryls
• Authors of publication: Michael R. Tracey; Jossian Oppenheimer; Richard P. Hsung
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8629 - 8632
• a: 8.2606 ± 0.0008 Å
• b: 10.2738 ± 0.001 Å
• c: 16.721 ± 0.0016 Å
• α: 90°
• β: 97.719 ± 0.002°
• γ: 90°
• Cell volume: 1406.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No