Information card for entry 7154855

Structure parameters

• Formula: C20 H16 Br N O4
• Calculated formula: C20 H16 Br N O4
• SMILES: Brc1ccc(C2=CC(=O)O[C@]3(c4c(N(C3=O)C)ccc(OC)c4)C2)cc1
• Title of publication: N-Heterocyclic carbene-catalyzed [4 + 2] cyclization of α,β-unsaturated carboxylic acids bearing γ-H with isatins: an enantioselective synthesis of spirocyclic oxindole-dihydropyranones.
• Authors of publication: Zhu, Ling; Yu, Chenxia; Li, Tuanjie; Wang, Yuhong; Lu, Yinan; Wang, Wenjing; Yao, Changsheng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1485 - 1491
• a: 9.7918 ± 0.0015 Å
• b: 10.8744 ± 0.0017 Å
• c: 17.136 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1824.6 ± 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: 0.0347
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No