Information card for entry 4027760

Structure parameters

• Common name: KA254, A enantiomer
• Chemical name: [(1R,2S,5R,6S,7R)-2-(4-bromophenyl)-7-(diethylamino)-3- oxabicyclo[3.2.0]heptan-6-yl]methanol
• Formula: C17 H24 Br N O2
• Calculated formula: C17 H24 Br N O2
• SMILES: [C@@H]12[C@H](OC[C@@H]1[C@@H]([C@H]2N(CC)CC)CO)c1ccc(Br)cc1
• Title of publication: Diastereoselective Multicomponent Cascade Reaction Leading to [3.2.0]-Heterobicyclic Compounds
• Authors of publication: Kerti Ausmees; Kadri Kriis; Tõnis Pehk; Franz Werner; Ivar Järving; Margus Lopp; Tõnis Kanger
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10680 - 10687
• a: 8.9677 ± 0.0009 Å
• b: 5.2389 ± 0.0007 Å
• c: 17.839 ± 0.002 Å
• α: 90°
• β: 94.853 ± 0.004°
• γ: 90°
• Cell volume: 835.09 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0433
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No