Information card for entry 7130173

Structure parameters

• Formula: C21 H19 Br O6
• Calculated formula: C21 H19 Br O6
• SMILES: Brc1c(COc2c(OC)ccc3C[C@@H]4COC(=O)[C@@H]4Cc23)c2OCOc2cc1.Brc1c(COc2c(OC)ccc3C[C@H]4COC(=O)[C@H]4Cc23)c2OCOc2cc1
• Title of publication: Total synthesis of linoxepin facilitated by Ni-catalyzed tandem reductive cyclization
• Authors of publication: Cao, Jing-Si; Zeng, Jing; Xiao, Jian; Wang, Xiao-Han; Wang, Yawen; Peng, Yu
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.6456 ± 0.0009 Å
• b: 8.944 ± 0.003 Å
• c: 13.8908 ± 0.0019 Å
• α: 98.172 ± 0.017°
• β: 100.703 ± 0.011°
• γ: 94.856 ± 0.016°
• Cell volume: 917.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1389
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No