Information card for entry 7127335

Structure parameters

• Chemical name: (4S,4aR,11aR)-7-bromo-11a-hydroxy-4-(nitromethyl)-1,2,3,4,4a,10,11,11a-octahydro-5H-dibenzo[a,d][7]annulen-5-one
• Formula: C16 H18 Br N O4
• Calculated formula: C16 H18 Br N O4
• SMILES: Brc1ccc2CC[C@]3([C@@H]([C@H](CCC3)CN(=O)=O)C(=O)c2c1)O
• 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: 10.42782 ± 0.00017 Å
• b: 7.6985 ± 0.00011 Å
• c: 11.51764 ± 0.00017 Å
• α: 90°
• β: 106.53 ± 0.0017°
• γ: 90°
• Cell volume: 886.41 ± 0.02 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No