Information card for entry 4037094

Structure parameters

• Formula: C20 H15 Br N2 O4
• Calculated formula: C20 H15 Br N2 O4
• SMILES: Brc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(c3ccccc3)NC(=O)[C@]2(C)O1
• Title of publication: Highly Enantio- and Diastereoselective [4 + 2] Cycloaddition of 5H-oxazol-4-ones with N-Maleimides.
• Authors of publication: Qiu, Shuai; Lee, Richmond; Zhu, Bo; Coote, Michelle L.; Zhao, Xiaowei; Jiang, Zhiyong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 8061 - 8069
• a: 7.8629 ± 0.0005 Å
• b: 17.9726 ± 0.0009 Å
• c: 27.3125 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3859.7 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 2 21 21
• Hall space group symbol: P 2bc 2
• Residual factor for all reflections: 0.1584
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2205
• Weighted residual factors for all reflections included in the refinement: 0.264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No