Information card for entry 7115931

Structure parameters

• Formula: C19 H24 N2 O4
• Calculated formula: C19 H24 N2 O4
• SMILES: O(C(=O)c1c(n2cccn2)c(C(=O)OC(C)(C)C)ccc1)C(C)(C)C
• Title of publication: Ruthenium-catalyzed double-fold C‒H tertiary alkoxycarbonylation of arenes using di-tert-butyl dicarbonate
• Authors of publication: Hong, Xiaohu; Wang, Hao; Liu, Bingxin; Xu, Bin
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2014
• Journal volume: 50
• Journal issue: 91
• Pages of publication: 14129 - 14132
• a: 8.088 ± 0.005 Å
• b: 12.766 ± 0.005 Å
• c: 19.413 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2004.4 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No