Information card for entry 7158702

Structure parameters

• Formula: C25 H21 N O5
• Calculated formula: C25 H21 N O5
• SMILES: O1c2c(C[C@]1(C(=O)OC)[C@@]1(O)c3c(N(C1=O)Cc1ccccc1)cccc3)cccc2.O1c2ccccc2C[C@@]1(C(=O)OC)[C@]1(O)c2c(N(C1=O)Cc1ccccc1)cccc2
• Title of publication: Diastereoselective aldol-type interception of phenolic oxonium ylides for the direct assembly of 2,2-disubstituted dihydrobenzofurans.
• Authors of publication: Hong, Kemiao; Yang, Xiangji; Zhang, Zhijing; Xie, Xiongda; Lv, Xin; Xu, Xinfang; Hu, Wenhao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 22
• Pages of publication: 4635 - 4639
• a: 11.8311 ± 0.0003 Å
• b: 12.9022 ± 0.0003 Å
• c: 14.4374 ± 0.0003 Å
• α: 75.339 ± 0.002°
• β: 70.665 ± 0.002°
• γ: 78.677 ± 0.002°
• Cell volume: 1996.47 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0469
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No