Information card for entry 7117412

Structure parameters

• Formula: C26 H22 N3 O4
• Calculated formula: C26 H23 N3 O4
• SMILES: O=C(c1ccccc1)[C@@H](O)[C@@H](n1nc(c(N(=O)=O)c1C)C)c1ccc(cc1)c1ccccc1
• Title of publication: Kinetic resolution of 2,3-epoxy 3-aryl ketones via catalytic asymmetric ring-opening with pyrazole derivatives
• Authors of publication: Tianyu Huang; Lili Lin; Xiaolei Hu; Jianfeng Zheng; Xiaohua Liu; Xiaoming Feng
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 11374
• a: 6.9776 ± 0.0001 Å
• b: 12.8353 ± 0.0001 Å
• c: 25.7684 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2307.81 ± 0.05 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0476
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1288
• 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