Information card for entry 7132459

Structure parameters

• Formula: C32 H31 Br O6
• Calculated formula: C32 H31 Br O6
• SMILES: Brc1c([C@@H](c2c(c3OCOc3cc2)COCc2ccccc2)CCO)c(OCc2ccccc2)c(OC)cc1
• Title of publication: Intramolecular Ni-catalyzed reductive coupling enables enantiodivergent synthesis of linoxepin.
• Authors of publication: Liu, Zi-Hao; Xiao, Jian; Zhai, Qian-Qian; Tang, Xi; Xu, Li-Jun; Zhuang, Zhi-Yuan; Wang, Ya-Wen; Peng, Yu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 6
• Pages of publication: 694 - 697
• a: 10.845 ± 0.0005 Å
• b: 11.7874 ± 0.0006 Å
• c: 11.0385 ± 0.0005 Å
• α: 90°
• β: 97.286 ± 0.005°
• γ: 90°
• Cell volume: 1399.71 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0614
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No