Information card for entry 1552263

Structure parameters

• Chemical name: (2-(4-(Hydroxymethyl)-4,5-dihydrooxazol-2-yl)phenyl)diphenylphosphine oxide
• Formula: C22 H20 N O3 P
• Calculated formula: C22 H20 N O3 P
• SMILES: P(=O)(c1ccccc1C1=N[C@@H](CO1)CO)(c1ccccc1)c1ccccc1
• 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: 9.5956 ± 0.0003 Å
• b: 9.7344 ± 0.0004 Å
• c: 10.4231 ± 0.0004 Å
• α: 90°
• β: 93.158 ± 0.003°
• γ: 90°
• Cell volume: 972.12 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No