Information card for entry 4029904

Structure parameters

• Formula: C27 H23 Br N2 O4
• Calculated formula: C27 H23 Br N2 O4
• SMILES: Brc1c([C@H]2[C@@]3(ON=C2c2ccccc2)C(=O)N(c2c3cccc2)C(=O)OC(C)(C)C)cccc1
• Title of publication: Asymmetric Synthesis of Spiro[isoxazolin-3,3'-oxindoles] via the Catalytic 1,3-Dipolar Cycloaddition Reaction of Nitrile Oxides.
• Authors of publication: Lian, Xiangjin; Guo, Songsong; Wang, Gang; Lin, Lili; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 16
• Pages of publication: 7703 - 7710
• a: 7.8655 ± 0.0003 Å
• b: 17.0671 ± 0.0004 Å
• c: 17.918 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2405.34 ± 0.13 ų
• Cell temperature: 143.2 ± 0.5 K
• Ambient diffraction temperature: 143.2 ± 0.5 K
• Number of distinct elements: 5
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No