Information card for entry 7127336

Structure parameters

• Chemical name: (2S,2aS,2a1S,5aR)-5a-hydroxy-2-(methoxycarbonyl)-2a,2a1,3,4,5,5a,6,7- octahydro-2H-benzo[6,7]cyclohepta[1,2,3-cd]isoindole 1-oxide
• Formula: C18 H21 N O4
• Calculated formula: C18 H21 N O4
• SMILES: O=N1=C2[C@@H]3[C@@H]([C@H]1C(=O)OC)CCC[C@@]3(O)CCc1c2cccc1
• Title of publication: Catalytic enantioselective domino Michael/transannular aldol reaction under bifunctional catalysis.
• Authors of publication: Mato, Raquel; Reyes, Efraim; Carrillo, Luisa; Uria, Uxue; Prieto, Liher; Manzano, Ruben; Vicario, Jose L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 86
• Pages of publication: 13149 - 13152
• a: 9.19139 ± 0.00011 Å
• b: 11.21187 ± 0.00014 Å
• c: 15.13619 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1559.82 ± 0.03 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0321
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No