Information card for entry 7127781

Structure parameters

• Formula: C20 H15 Br N2 O2
• Calculated formula: C20 H15 Br N2 O2
• SMILES: Brc1ccc(cc1)[C@]12Oc3c([C@H](C[C@@H](O)C1(C#N)C#N)C2)cccc3
• Title of publication: Asymmetric organocatalytic vinylogous Michael addition triggered triple-cascade reactions of 2-hydroxycinnamaldehydes and vinylogous nucleophiles: construction of benzofused oxabicyclo[3.3.1]nonane scaffolds.
• Authors of publication: Wu, Hui-Chun; Wang, Chen; Chen, Ying-Han; Liu, Yan-Kai
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 14
• Pages of publication: 1762 - 1765
• a: 8.3888 ± 0.0011 Å
• b: 9.2869 ± 0.0012 Å
• c: 23.322 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1816.9 ± 0.5 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: 0.1658
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.2058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No