Information card for entry 4121942

Structure parameters

• Formula: C23 H24 Cl N O2
• Calculated formula: C23 H24 Cl N O2
• SMILES: c1(ccc(cc1)[C@@H]1[C@H]2C[C@@H]([C@H](CO)N1)C(=CC=C2)[C@H](c1ccccc1)O)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: 10.7267 ± 0.0011 Å
• b: 8.0894 ± 0.0009 Å
• c: 11.6346 ± 0.0013 Å
• α: 90°
• β: 100.927 ± 0.002°
• γ: 90°
• Cell volume: 991.26 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No