Information card for entry 4022472

Structure parameters

• Chemical name: (3aR,4R,9aR,9bS)-4-Butyl-2-phenyl-6-[(R)-1-phenyl-ethyl]- 4,6,8,9,9a,9b-hexahydro-3aH-pyrrolo[3,4-f]quinoline-1,3,7-trione
• Formula: C29 H32 N2 O3
• Calculated formula: C29 H32 N2 O3
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C(=C[C@H]2CCCC)N(C(=O)CC1)[C@H](C)c1ccccc1)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: 9.079 ± 0.001 Å
• b: 9.92 ± 0.001 Å
• c: 27.771 ± 0.002 Å
• α: 90 ± 0.007°
• β: 90 ± 0.006°
• γ: 90 ± 0.007°
• Cell volume: 2501.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0737
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No