Information card for entry 4026889

Structure parameters

• Formula: C19 H25 N O7
• Calculated formula: C19 H25 N O7
• SMILES: c12c(c(=O)n(c(c1CC(C(=O)OC)(C(=O)OC)C2)C)CCCC)C(=O)OC
• Title of publication: Iridium-Catalyzed [2+2+2] Cycloaddition of α,ω-Diynes with Isocyanates
• Authors of publication: Gen Onodera; Mari Suto; Ryo Takeuchi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 908 - 920
• a: 10.6629 ± 0.0011 Å
• b: 11.7766 ± 0.0012 Å
• c: 15.3061 ± 0.0016 Å
• α: 90°
• β: 105.025 ± 0.001°
• γ: 90°
• Cell volume: 1856.3 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No