Information card for entry 4516954

Structure parameters

• Formula: C12 H16 Cl N O4
• Calculated formula: C12 H16 Cl N O4
• SMILES: C(=O)(C(C(C)(OC)OC)O)Nc1ccc(cc1)Cl
• Title of publication: Tandem Oxidative α-Hydroxylation/β-Acetalization Reaction of β-Ketoamides and Its Applications.
• Authors of publication: Zhang, Zhiguo; Gao, Xiaolong; Yu, Haifeng; Bi, Jingjing; Zhang, Guisheng
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 7746 - 7754
• a: 13.091 ± 0.0005 Å
• b: 12.8548 ± 0.0007 Å
• c: 8.1538 ± 0.0005 Å
• α: 90°
• β: 94.208 ± 0.004°
• γ: 90°
• Cell volume: 1368.44 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No