Information card for entry 4121940

Structure parameters

• Formula: C24 H22 Cl N O3
• Calculated formula: C24 H22 Cl N O3
• SMILES: c1(ccc(cc1)[C@@H]1[C@H]2C[C@@H]([C@@H](N1)C(=O)OC)C(=CC=C2)C(=O)c1ccccc1)Cl
• Title of publication: Catalytic asymmetric 1,3-dipolar [3 + 6] cycloaddition of azomethine ylides with 2-acyl cycloheptatrienes: efficient construction of bridged heterocycles bearing piperidine moiety.
• Authors of publication: Li, Qing-Hua; Wei, Liang; Wang, Chun-Jiang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 24
• Pages of publication: 8685 - 8692
• a: 6.3819 ± 0.0013 Å
• b: 9.1034 ± 0.0018 Å
• c: 9.7642 ± 0.0019 Å
• α: 108.882 ± 0.003°
• β: 103.887 ± 0.003°
• γ: 95.759 ± 0.003°
• Cell volume: 511.18 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No