Information card for entry 7153341

Structure parameters

• Formula: C16 H18 Cl N O3
• Calculated formula: C16 H18 Cl N O3
• SMILES: Clc1ccc(/C=C/[C@@H]([C@@H]2CCCCC2=O)CN(=O)=O)cc1
• Title of publication: The highly enantioselective Michael addition of ketones to nitrodienes catalyzed by the efficient organocatalyst system of pyrrolidinyl-thioimidazole and chiral thioureido acid.
• Authors of publication: Li, Zhao-Bo; Luo, Shu-Ping; Guo, Yi; Xia, Ai-Bao; Xu, Dan-Qian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 2505 - 2508
• a: 5.53 ± 0.0003 Å
• b: 8.5175 ± 0.0006 Å
• c: 34.0903 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1605.71 ± 0.17 ų
• Cell temperature: 296 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No