Information card for entry 7153697

Structure parameters

• Formula: C12 H12 Cl3 N O
• Calculated formula: C12 H12 Cl3 N O
• SMILES: ClC(Cl)(Cl)[C@H]1NC(=O)C[C@H](C1)c1ccccc1
• Title of publication: Organocatalytic [4 + 2] cyclocondensation of α,β-unsaturated acyl chlorides with imines: highly enantioselective synthesis of dihydropyridinone and piperidine derivatives.
• Authors of publication: Jia, Wen-Qiang; Chen, Xiang-Yu; Sun, Li-Hui; Ye, Song
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 2167 - 2171
• a: 9.4908 ± 0.0018 Å
• b: 11.747 ± 0.002 Å
• c: 23.965 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2671.8 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No