Information card for entry 4514785

Structure parameters

• Formula: C15 H17 N O4
• Calculated formula: C15 H17 N O4
• SMILES: O(CC)C(=O)C(C(=O)OCC)c1[nH]c2c(c1)cccc2
• Title of publication: Involving Single-Atom Silver(0) in Selective Dehalogenation by AgF under Visible-Light Irradiation
• Authors of publication: Wu, Wenli; Cui, Enxin; Zhang, Yun; Zhang, Chen; Zhu, Feng; Tung, Chen-Ho; Wang, Yifeng
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 6335
• a: 9.7201 ± 0.0004 Å
• b: 26.2838 ± 0.001 Å
• c: 5.4483 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1391.94 ± 0.09 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No