Information card for entry 4030372

Structure parameters

• Formula: C14 H18 N0 O2
• Calculated formula: C14 H18 O2
• SMILES: OC12[C@H](C[C@H](O)c3ccccc3)CC(C1)C2.OC12[C@@H](C[C@@H](O)c3ccccc3)CC(C1)C2
• Title of publication: Allylsamarium Bromide-Mediated Cascade Cyclization of Homoallylic Esters. Synthesis of 2-(2-Hydroxyalkyl)cyclopropanols and 2-(2-Hydroxyethyl)bicyclo[2.1.1]hexan-1-ols.
• Authors of publication: Shen, Mengmeng; Tu, Yawei; Xie, Guanqun; Niu, Qingsheng; Mao, Hui; Xie, Tingting; Flowers, 2nd, Robert A; Lv, Xin; Wang, Xiaoxia
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 52
• a: 8.4068 ± 0.0005 Å
• b: 11.7148 ± 0.0006 Å
• c: 24.5654 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2419.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.815
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No