Information card for entry 4121452

Structure parameters

• Formula: C17 H17 Cl N2 O3
• Calculated formula: C17 H17 Cl N2 O3
• SMILES: c1(ccc(cc1)[C@@H]1[C@H]2/C(=N/O)[C@@H]([C@H](C(=O)OC)N1)C=CC=C2)Cl.c1(ccc(cc1)[C@H]1[C@@H]2/C(=N/O)[C@H]([C@@H](C(=O)OC)N1)C=CC=C2)Cl
• Title of publication: Cu(I)-Catalyzed Regio- and Stereoselective [6 + 3] Cycloaddition of Azomethine Ylides with Tropone: An Efficient Asymmetric Access to Bridged Azabicyclo[4.3.1]decadienes.
• Authors of publication: Teng, Huai-Long; Yao, Lu; Wang, Chun-Jiang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 10
• Pages of publication: 4075 - 4080
• a: 23.505 ± 0.003 Å
• b: 15.5207 ± 0.0017 Å
• c: 20.919 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7631.5 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No