Information card for entry 7159346

Structure parameters

• Formula: C27 H23 Br N2 O4
• Calculated formula: C27 H23 Br N2 O4
• SMILES: Brc1ccc([C@@H]2c3c(onc3c3ccccc3)N(Cc3ccccc3)[C@](O)(C(=O)OC)C2)cc1
• Title of publication: Construction of chiral <i>N</i>,<i>O</i>-hemiaminals <i>via</i> a copper-catalyzed enantioselective Michael/<i>N</i>-hemiacetalization cascade reaction.
• Authors of publication: Li, Kuiliang; Gao, Siyu; Zha, Zhenggen; Wang, Zhiyong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 21
• Pages of publication: 4404 - 4408
• a: 10.1902 ± 0.00011 Å
• b: 11.29931 ± 0.00013 Å
• c: 21.3624 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2459.71 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0326
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No