Information card for entry 4033932

Structure parameters

• Formula: C11 H8 Br I O2
• Calculated formula: C11 H8 Br I O2
• SMILES: IC1=C(OCCC1=O)c1ccccc1Br
• Title of publication: Metal-Free Brønsted Acid-Catalyzed Rearrangement of δ-Hydroxyalkynones to 2,3-Dihydro-4 H-pyran-4-ones: Total Synthesis of Obolactone and a Catechol Pyran Isolated from Plectranthus sylvestris.
• Authors of publication: Gholap, Sachin P.; Jangid, Dashrath; Fernandes, Rodney A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3537 - 3551
• a: 10.7766 ± 0.0004 Å
• b: 7.8221 ± 0.0003 Å
• c: 13.4995 ± 0.0006 Å
• α: 90°
• β: 94.552 ± 0.004°
• γ: 90°
• Cell volume: 1134.36 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No