Information card for entry 7151364

Structure parameters

• Formula: C23 H33 N3
• Calculated formula: C23 H33 N3
• SMILES: N1([C@H](C[C@H](C[C@@]21C(=C(CCC2)C#N)N)C)CCCCC)c1ccccc1.N1([C@@H](C[C@@H](C[C@]21C(=C(CCC2)C#N)N)C)CCCCC)c1ccccc1
• Title of publication: Diastereoselective preparation of 2,4,6-trisubstituted-2'-cyanopiperidines: application to the construction of the carbon framework of perhydrohistrionicotoxin
• Authors of publication: Malassene, Richard; Vanquelef, Enguerran; Toupet, Loic; Hurvois, Jean-Pierre; Moinet, Claude
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 3
• Pages of publication: 547
• a: 9.413 ± 0.003 Å
• b: 9.609 ± 0.006 Å
• c: 12.855 ± 0.004 Å
• α: 100.19 ± 0.04°
• β: 95.29 ± 0.03°
• γ: 109.46 ± 0.05°
• Cell volume: 1064.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No