Information card for entry 7154994

Structure parameters

• Chemical name: (3aS*,5R*,5aR*,8R*,8aR*,8bR*)-5,5a-dihydroxy-2,5-diphenyl-3a,4,5,5a,6,7,8a,8b-octahydro-8-(2',2',2'-trichloromethylcarbonylamino)cyclopent[e]isoindole-1,3(2H,3aH)-dione
• Formula: C26 H27 Cl3 N2 O6
• Calculated formula: C26 H27 Cl3 N2 O6
• SMILES: ClC(Cl)(Cl)C(=O)N[C@@H]1CC[C@]2(O)[C@@](O)(C[C@@H]3C(=O)N(C(=O)[C@@H]3[C@H]12)c1ccccc1)c1ccccc1.OC.ClC(Cl)(Cl)C(=O)N[C@H]1CC[C@@]2(O)[C@](O)(C[C@H]3C(=O)N(C(=O)[C@H]3[C@@H]12)c1ccccc1)c1ccccc1.OC
• Title of publication: A one-pot, three-step process for the diastereoselective synthesis of aminobicyclo[4.3.0]nonanes using consecutive palladium(ii)- and ruthenium(ii)-catalysis.
• Authors of publication: Mostafa, Mohamed A. B.; Grafton, Mark W.; Wilson, Claire; Sutherland, Andrew
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3284 - 3297
• a: 11.7084 ± 0.0004 Å
• b: 14.1127 ± 0.0006 Å
• c: 15.5928 ± 0.0006 Å
• α: 90.096 ± 0.003°
• β: 95.408 ± 0.003°
• γ: 91.971 ± 0.003°
• Cell volume: 2563.49 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No