Information card for entry 7117280

Structure parameters

• Chemical name: (R)-ethyl 2-hydroxy-4-phenyl-2-((2-phenyloxazol-5-yl)methyl)but-3-ynoate
• Formula: C22 H19 N O4
• Calculated formula: C22 H19 N O4
• SMILES: O[C@](Cc1oc(nc1)c1ccccc1)(C#Cc1ccccc1)C(=O)OCC
• Title of publication: A catalytic asymmetric carbonyl-ene reaction of beta,gamma-unsaturated alpha-ketoesters with 5-methyleneoxazolines
• Authors of publication: Weiwei Luo; Jiannan Zhao; Jie Ji; Lili Lin; Xiaohua Liu; Hongjiang Mei; Xiaoming Feng
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 10042
• a: 9.8442 ± 0.0003 Å
• b: 12.3537 ± 0.0003 Å
• c: 16.5313 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2010.41 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No