Information card for entry 4035319

Structure parameters

• Formula: C22 H22 N2 O6
• Calculated formula: C22 H22 N2 O6
• SMILES: c1c(cc(cc1C(=O)O[C@]12C[C@H](C)C[C@H]1CC[C@@H]2c1ccccc1)N(=O)=O)N(=O)=O.c1c(cc(cc1C(=O)O[C@@]12C[C@@H](C)C[C@@H]1CC[C@H]2c1ccccc1)N(=O)=O)N(=O)=O
• Title of publication: Additive Tuned Selective Synthesis of Bicyclo[3.3.0]octan-1-ols and Bicyclo[3.1.0]hexan-1-ols Mediated by AllylSmBr.
• Authors of publication: Wang, Xiaoxia; Li, Jianyong; Yuan, Ting; You, Bingxin; Xie, Guanqun; Lv, Xin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 8984 - 8994
• a: 19.817 ± 0.003 Å
• b: 8.0545 ± 0.001 Å
• c: 13.0062 ± 0.0016 Å
• α: 90°
• β: 90.266 ± 0.01°
• γ: 90°
• Cell volume: 2076 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1457
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No