Information card for entry 4035561

Structure parameters

• Formula: C16 H11 Cl2 N O2
• Calculated formula: C16 H11 Cl2 N O2
• SMILES: Clc1ccc([C@@H]2[C@]3(c4ccccc4N(C)C3=O)O2)c(Cl)c1.Clc1ccc([C@H]2[C@@]3(c4ccccc4N(C)C3=O)O2)c(Cl)c1
• Title of publication: Chemoselective P(NMe₂)₃-Mediated Reductive Epoxidation between Two Different Carbonyl Electrophiles: Synthesis of Highly Functionalized Unsymmetrical Epoxides.
• Authors of publication: Zhou, Rong; Zhang, Honghui; Liu, Jialin; Liu, Rongfang; Gao, Wen-Chao; Qiao, Yan; Li, Ruifeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8272 - 8280
• a: 11.445 ± 0.013 Å
• b: 8.726 ± 0.009 Å
• c: 14.519 ± 0.016 Å
• α: 90°
• β: 102.75 ± 0.05°
• γ: 90°
• Cell volume: 1414 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0389
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No