Information card for entry 4121941

Structure parameters

• Formula: C27 H28 Cl N O6 S
• Calculated formula: C27 H28 Cl N O6 S
• SMILES: c1(ccc(cc1)[C@@H]1[C@@]2([C@H]([C@H](C(=O)OC)N1S(=O)(=O)c1ccc(cc1)C)CC=CC=C2)C(=O)OCC)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: 13.8575 ± 0.0015 Å
• b: 13.8575 ± 0.0015 Å
• c: 12.3672 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2056.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No