Information card for entry 1556185

Structure parameters

• Formula: C17 H17 Br O4
• Calculated formula: C17 H17 Br O4
• SMILES: [C@H]1(C=CC(=O)[C@H](CCCC=C)O1)OC(=O)c1ccc(cc1)Br.[C@@H]1(C=CC(=O)[C@@H](CCCC=C)O1)OC(=O)c1ccc(cc1)Br
• Title of publication: Unique reactivity of anti- and syn-acetoxypyranones en route to oxidopyrylium intermediates leading to a cascade process.
• Authors of publication: Woodall, Erica L.; Simanis, Justin A.; Hamaker, Christopher G.; Goodell, John R.; Mitchell, T. Andrew
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 3270 - 3273
• a: 6.1044 ± 0.0002 Å
• b: 9.3857 ± 0.0003 Å
• c: 14.7205 ± 0.0005 Å
• α: 78.9278 ± 0.0017°
• β: 79.0335 ± 0.0019°
• γ: 82.9068 ± 0.0019°
• Cell volume: 809.27 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No