Information card for entry 4514379

Structure parameters

• Formula: C26 H20 Br N O3
• Calculated formula: C26 H20 Br N O3
• SMILES: Brc1cc2[C@@H]3[C@]4(c5c(cccc5)N(Cc5ccccc5)C4=O)CO[C@@H]3CC(=O)c2cc1
• Title of publication: Catalytic Kinetic Resolution of Spiro-Epoxyoxindoles with 1-Naphthols: Switchable Asymmetric Tandem Dearomatization/Oxa-Michael Reaction and Friedel‒Crafts Alkylation of 1-Naphthols at the C4 Position
• Authors of publication: Zhu, Gongming; Li, Yiping; Bao, Guangjun; Sun, Wangsheng; Huang, Liwu; Hong, Liang; Wang, Rui
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Pages of publication: 1810
• a: 9.4584 ± 0.0012 Å
• b: 13.011 ± 0.0016 Å
• c: 17.4 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2141.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.082
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No