Information card for entry 7153038

Structure parameters

• Formula: C16 H16 Br N O5
• Calculated formula: C16 H16 Br N O5
• SMILES: Brc1ccc([C@@H]2C[C@@](C(=O)OC)(O)OC3C(CCC2=3)=NO)cc1
• Title of publication: Catalytic highly asymmetric 1,5(6)-selective cyclization reaction of α-hydroxyimino cyclic ketones: direct approach to ring-fused hydroxyimino dihydropyrans.
• Authors of publication: Liu, Luping; Zhang, Dekui; Zhang, Panpan; Jiang, Xianxing; Wang, Rui
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 32
• Pages of publication: 5222 - 5225
• a: 7.907 ± 0.008 Å
• b: 8.093 ± 0.008 Å
• c: 12.534 ± 0.013 Å
• α: 90°
• β: 101.397 ± 0.009°
• γ: 90°
• Cell volume: 786.3 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No