Information card for entry 4028362

Structure parameters

• Formula: C15 H29 N O4
• Calculated formula: C12 H23.2 N0.8 O3.2
• SMILES: N12CCCC[C@H]3[C@H]1[C@](CCC3)(CC2)C(=O)OCC.O.O.N12CCCC[C@@H]3[C@@H]1[C@@](CCC3)(CC2)C(=O)OCC.O.O
• 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: 8.72 ± 0.002 Å
• b: 13.383 ± 0.003 Å
• c: 15.606 ± 0.003 Å
• α: 115.17 ± 0.03°
• β: 96.03 ± 0.03°
• γ: 98.19 ± 0.03°
• Cell volume: 1603.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1377
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No