Information card for entry 7154706

Structure parameters

• Chemical name: (1 R,3a S,4 S,7 R,7a R)-2-benzoyl-N-(tert-butyl)-2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindole-1-carboxamide
• Formula: C20 H24 N2 O3
• Calculated formula: C20 H24 N2 O3
• SMILES: O=C([C@H]1N(C[C@H]2[C@@H]1[C@@H]1C=C[C@H]2O1)C(=O)c1ccccc1)NC(C)(C)C.O=C([C@@H]1N(C[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1)C(=O)c1ccccc1)NC(C)(C)C
• Title of publication: IBX-mediated oxidation of unactivated cyclic amines: application in highly diastereoselective oxidative Ugi-type and aza-Friedel-Crafts reactions.
• Authors of publication: de Graaff, C.; Bensch, L.; van Lint, Matthijs J.; Ruijter, E.; Orru, R. V. A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 40
• Pages of publication: 10108 - 10112
• a: 9.0781 ± 0.0003 Å
• b: 15.5615 ± 0.0006 Å
• c: 12.3439 ± 0.0005 Å
• α: 90°
• β: 95.119 ± 0.001°
• γ: 90°
• Cell volume: 1736.85 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No