Information card for entry 7114641

Structure parameters

• Formula: C18 H14 Br N O3
• Calculated formula: C18 H14 Br N O3
• SMILES: Brc1ccc(cc1)C(=O)[C@@H](O)Cc1oc(nc1)c1ccccc1
• Title of publication: Catalytic hetero-ene reactions of 5-methyleneoxazolines: highly enantioselective synthesis of 2,5-disubstituted oxazole derivatives
• Authors of publication: Weiwei Luo; Jiannan Zhao; Chengkai Yin; Xiaohua Liu; Lili Lin; Xiaoming Feng
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7524
• a: 11.3897 ± 0.0005 Å
• b: 5.3882 ± 0.0002 Å
• c: 13.3371 ± 0.0006 Å
• α: 90°
• β: 106.961 ± 0.005°
• γ: 90°
• Cell volume: 782.9 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0603
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No