Information card for entry 4022476

Structure parameters

• Chemical name: 1-Benzyl-3-isopropylidene-4-methyl-2-phenyl- 1,2,3,5,6,7,8,8a-octahydroquinoline
• Formula: C26 H31 N
• Calculated formula: C26 H31 N
• SMILES: N1([C@H](C(=C(C)C)C(=C2CCCC[C@@H]12)C)c1ccccc1)Cc1ccccc1
• Title of publication: Synthesis of Octahydroquinolines through the Lewis Acid Catalyzed Reaction of Vinyl Allenes and Imines
• Authors of publication: David Regás; María M. Afonso; Matías L. Rodríguez; J. Antonio Palenzuela
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 7845 - 7852
• a: 7.553 ± 0.001 Å
• b: 9.066 ± 0.001 Å
• c: 31.076 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2127.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No