Information card for entry 7119439

Structure parameters

• Formula: C14 H17 N O3 S
• Calculated formula: C14 H17 N O3 S
• SMILES: S1CCN(C(=O)OC(C(=O)c2ccccc2)C)CC1
• Title of publication: nBu4NI-catalyzed oxidative cross-coupling of carbon dioxide, amines, and aryl ketones: access to O-β-oxoalkyl carbamates.
• Authors of publication: Peng, Youbin; Liu, Juan; Qi, Chaorong; Yuan, Gaoqing; Li, Jiawei; Jiang, Huanfeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 2665 - 2668
• a: 10.04588 ± 0.00015 Å
• b: 9.57981 ± 0.00012 Å
• c: 15.0463 ± 0.0002 Å
• α: 90°
• β: 109.001 ± 0.0016°
• γ: 90°
• Cell volume: 1369.12 ± 0.03 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0331
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No