Information card for entry 4022061

Structure parameters

• Common name: 05140a
• Formula: C27 H27 N O3
• Calculated formula: C27 H27 N O3
• SMILES: O=C1OC[C@H](N1c1cc2CCCc2cc1c1c(OC)cccc1C)Cc1ccccc1
• 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: 10.1891 ± 0.001 Å
• b: 12.4256 ± 0.0011 Å
• c: 17.2441 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2183.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No