Information card for entry 4022475

Structure parameters

• Chemical name: (-)-(4aS,6S,7S)-7-Butyl-2-oxo-1-(R)-(1-phenylethyl)- 1,2,3,4,4a,5,6,7-octahydro-quinoline-6-carboxylic Acid (S)-(1-phenylethyl)-amide
• Formula: C30 H38 N2 O2
• Calculated formula: C30 H38 N2 O2
• SMILES: N1([C@@H](c2ccccc2)C)C(=O)CC[C@@H]2C1=C[C@@H]([C@H](C2)C(=O)N[C@@H](C)c1ccccc1)CCCC
• 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: 9.415 ± 0.001 Å
• b: 9.884 ± 0.001 Å
• c: 30.493 ± 0.002 Å
• α: 90 ± 0.003°
• β: 90 ± 0.003°
• γ: 90 ± 0.002°
• Cell volume: 2837.6 ± 0.5 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: 0.1498
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No