Information card for entry 4022474

Structure parameters

• Chemical name: 4aR,6R,7R-2-Oxo-7-phenyl-1-(R)-(1-phenyl-ethyl)- 1,2,3,4,4a,5,6,7-octahydro-quinoline-6-carboxylic acid S-(1-phenyl-ethyl)-amide
• Formula: C32 H34 N2 O2
• Calculated formula: C32 H34 N2 O2
• SMILES: O=C(N[C@@H](C)c1ccccc1)[C@@H]1C[C@H]2CCC(=O)N(C2=C[C@H]1c1ccccc1)[C@H](C)c1ccccc1
• Title of publication: Preparation and Cycloaddition Reactions of Enantiopure 2-(N-Acylamino)-1,3-dienes for the Synthesis of Octahydroquinoline Derivatives
• Authors of publication: Fabrizio Lo Galbo; Ernesto G. Occhiato; Antonio Guarna; Cristina Faggi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 6360 - 6368
• a: 10.191 ± 0.001 Å
• b: 13.857 ± 0.002 Å
• c: 10.568 ± 0.001 Å
• α: 90 ± 0.01°
• β: 114.6 ± 0.01°
• γ: 90 ± 0.02°
• Cell volume: 1356.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.705
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No