Information card for entry 7155440

Structure parameters

• Formula: C15 H13 Br O3
• Calculated formula: C15 H13 Br O3
• SMILES: Brc1ccc([C@H]2CC(=O)OC3=C2CCCC3=O)cc1
• Title of publication: Expeditious assembly of fused dihydropyranones via N-heterocyclic carbene-catalyzed tandem Michael addition/lactonization.
• Authors of publication: Ren, Qiao; Li, Muyao; Yuan, Lujiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1329 - 1333
• a: 5.2767 ± 0.0002 Å
• b: 8.2192 ± 0.0003 Å
• c: 29.2713 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1269.5 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0244
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No