Information card for entry 7120960

Structure parameters

• Formula: C37 H26 Br N O3
• Calculated formula: C37 H26 Br N O3
• SMILES: [C@@]12(c3c(cccc3N(C1=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)Br)CC(=CC(=O)O2)c1ccccc1
• Title of publication: NHC-catalyzed [4+2] cycloaddition reactions for the synthesis of 3'-spirocyclic oxindoles via a C-F bond cleavage protocol.
• Authors of publication: Yan, Jun; Shi, Kuangxi; Zhao, Chengtao; Ding, Liyuan; Jiang, Shengsheng; Yang, Limin; Zhong, Guofu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 13
• Pages of publication: 1567 - 1570
• a: 18.0961 ± 0.0005 Å
• b: 18.4979 ± 0.0011 Å
• c: 9.1885 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3075.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.2007
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No