Information card for entry 7152154

Structure parameters

• Formula: C18 H19 Br O5
• Calculated formula: C18 H19 Br O5
• SMILES: Brc1c(C2C(=C(OC(=C2)C(=O)OCC)C)C(=O)OCC)cccc1
• Title of publication: DABCO-catalyzed regioselective cyclization reactions of β,γ-unsaturated α-ketophosphonates or β,γ-unsaturated α-ketoesters with allenic esters.
• Authors of publication: Pei, Cheng-Kui; Wu, Lei; Lian, Zhong; Shi, Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 171 - 180
• a: 8.5579 ± 0.0017 Å
• b: 9.7108 ± 0.0019 Å
• c: 11.568 ± 0.003 Å
• α: 73.985 ± 0.004°
• β: 68.692 ± 0.003°
• γ: 73.448 ± 0.003°
• Cell volume: 842.4 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No