Information card for entry 1552264

Structure parameters

• Chemical name: (2,2'-(propane-2,2-diyl)bis(4,5-dihydrooxazole-4,2-diyl))dimethanol
• Formula: C25 H26 N2 O4
• Calculated formula: C25 H26 N2 O4
• SMILES: C([C@@H]1N=C(c2c3C4(c5c(C6=N[C@@H](CO)CO6)cccc5CC4)CCc3ccc2)OC1)O
• Title of publication: A Mild Catalytic Synthesis of 2-Oxazolines via Oxetane Ring-Opening: Rapid Access to A Diverse Family of Natural Products
• Authors of publication: Huang, Hai; Yang, Wen; Zhang, Zuliang; Lai, Zengwei; Sun, Jianwei
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 12.1435 ± 0.0003 Å
• b: 10.3089 ± 0.0002 Å
• c: 8.5206 ± 0.0002 Å
• α: 90°
• β: 106.293 ± 0.003°
• γ: 90°
• Cell volume: 1023.82 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No