Information card for entry 4121451

Structure parameters

• Formula: C17 H16 Cl N O3
• Calculated formula: C17 H16 Cl N O3
• SMILES: c1(ccc(cc1)[C@@H]1[C@H]2C(=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: 6.5811 ± 0.0011 Å
• b: 7.0763 ± 0.0012 Å
• c: 33.062 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1539.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No