Information card for entry 4028365

Structure parameters

• Formula: C15 H25 N O3
• Calculated formula: C15 H25 N O3
• SMILES: C1CC[C@@]2([C@H]3[C@H](CCCN13)[C@H](CC2)O)C(=O)OCC.C1CC[C@]2([C@@H]3[C@@H](CCCN13)[C@@H](CC2)O)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: 8.186 ± 0.016 Å
• b: 23.09 ± 0.05 Å
• c: 8.398 ± 0.017 Å
• α: 90°
• β: 118.853 ± 0.018°
• γ: 90°
• Cell volume: 1390 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1266
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.2517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No