Information card for entry 4026890

Structure parameters

• Formula: C13 H17 N O3
• Calculated formula: C13 H17 N O3
• SMILES: c12c(c(C)n(c(=O)c1C)CCCC)C(=O)OC2
• 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: 9.3754 ± 0.0018 Å
• b: 11.161 ± 0.002 Å
• c: 11.962 ± 0.002 Å
• α: 90°
• β: 105.572 ± 0.002°
• γ: 90°
• Cell volume: 1205.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No