Information card for entry 7132460

Structure parameters

• Formula: C22 H22 O6
• Calculated formula: C22 H22 O6
• SMILES: O(c1ccc2c3c1OCc1c([C@H]3[C@H]3[C@H](C2)CO[C@@H]3OC)ccc2OCOc12)C
• 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: 8.41567 ± 0.00015 Å
• b: 11.8302 ± 0.0003 Å
• c: 18.4063 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1832.51 ± 0.06 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 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: 0.037
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No