Information card for entry 7108745

Structure parameters

• Formula: C20 H27 N O6
• Calculated formula: C20 H27 N O6
• SMILES: c12c(c(ccc1OCO2)OC(=O)N(CC)CC)C(=C\C(=O)O)\CCCCC
• Title of publication: Ruthenium-catalyzed highly regio- and stereoselective hydroarylation of aryl carbamates with alkynes via C-H bond activation
• Authors of publication: Mallu Chenna Reddy; Masilamani Jeganmohan
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 481
• a: 12.065 ± 0.002 Å
• b: 12.172 ± 0.002 Å
• c: 13.88 ± 0.003 Å
• α: 92.523 ± 0.004°
• β: 99.861 ± 0.005°
• γ: 95.377 ± 0.004°
• Cell volume: 1995.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1416
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.2683
• Weighted residual factors for all reflections included in the refinement: 0.2977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No