Information card for entry 4026600

Structure parameters

• Chemical name: (4S,4aR,10bR)-4-isobutyl-3-tosyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f] isoquinoline
• Formula: C24 H31 N O2 S
• Calculated formula: C24 H31 N O2 S
• SMILES: c12ccccc1[C@@H]1CCN([C@H]([C@@H]1CC2)CC(C)C)S(=O)(=O)c1ccc(cc1)C.c12ccccc1[C@H]1CCN([C@@H]([C@H]1CC2)CC(C)C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Tandem Prins/Friedel-Crafts Cyclization for Stereoselective Synthesis of Heterotricyclic Systems
• Authors of publication: B. V. Subba Reddy; Prashant Borkar; J. S. Yadav; B. Sridhar; René Grée
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7677 - 7690
• a: 6.4953 ± 0.0005 Å
• b: 23.3341 ± 0.0019 Å
• c: 14.4367 ± 0.0012 Å
• α: 90°
• β: 99.956 ± 0.001°
• γ: 90°
• Cell volume: 2155.1 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No