Information card for entry 4030125

Structure parameters

• Formula: C17 H18 Br N O4
• Calculated formula: C17 H18 Br N O4
• SMILES: Brc1c(n(C(=O)OC(C)(C)C)c2c1cccc2)[C@@H]1C(=O)OCC1
• Title of publication: Synthesis of chiral γ-lactones by one-pot sequential enantioselective organocatalytic michael addition of boronic acids and diastereoselective intramolecular passerini reaction.
• Authors of publication: Bos, Maxence; Riguet, Emmanuel
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 22
• Pages of publication: 10881 - 10889
• a: 11.0691 ± 0.0016 Å
• b: 11.0691 ± 0.0016 Å
• c: 54.673 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6698.8 ± 1.9 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1554
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.2797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No