Information card for entry 4028363

Structure parameters

• Formula: C17 H25 N O5
• Calculated formula: C17 H25 N O5
• SMILES: [C@@]123CCCN3CCC[C@](C1=O)(CC[C@@H]2OC(=O)C)C(=O)OCC.[C@]123CCCN3CCC[C@@](C1=O)(CC[C@H]2OC(=O)C)C(=O)OCC
• Title of publication: Transannular Reductive Rearrangement of α-Amino Ketones: construction of Aza-tricyclic Frameworks of Several Alkaloids
• Authors of publication: Jian Zhang; Yong-Qiang Wang; Xin-Wei Wang; Wei-Dong Z. Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6154 - 6162
• a: 30.456 ± 0.006 Å
• b: 8.4737 ± 0.0017 Å
• c: 13.944 ± 0.003 Å
• α: 90°
• β: 106.162 ± 0.002°
• γ: 90°
• Cell volume: 3456.4 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.2145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No