Information card for entry 1543338

Structure parameters

• Formula: C23 H17 Br O3
• Calculated formula: C23 H17 Br O3
• SMILES: Brc1ccc(cc1)C1O[C@H](C(C=1C(=O)OC)=C)c1cc2c(cc1)cccc2
• Title of publication: Chiral Ferrocenyl P,N-Ligands for Palladium-Catalyzed Asymmetric Formal [3 + 2] Cycloaddition of Propargylic Esters with β-Ketoesters: Access to Functionalized Chiral 2,3-Dihydrofurans.
• Authors of publication: Zhou, Yong; Zhu, Fu-Lin; Liu, Zhen-Ting; Zhou, Xiao-Mao; Hu, Xiang-Ping
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2734 - 2737
• a: 5.4774 ± 0.0011 Å
• b: 14.656 ± 0.003 Å
• c: 11.788 ± 0.002 Å
• α: 90°
• β: 103.09 ± 0.03°
• γ: 90°
• Cell volume: 921.7 ± 0.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No