Information card for entry 7132461

Structure parameters

• Formula: C21 H18 O6
• Calculated formula: C21 H18 O6
• SMILES: O1c2c3c(ccc2OC1)[C@@H]1c2c(OC3)c(OC)ccc2C[C@@H]2[C@H]1C(=O)OC2
• 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: 7.60702 ± 0.00016 Å
• b: 8.8987 ± 0.0002 Å
• c: 25.627 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1734.76 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No