Information card for entry 4027385

Structure parameters

• Formula: C37 H24 Br2 O2
• Calculated formula: C37 H24 Br2 O2
• SMILES: Brc1ccc(C(=C\c2c(c3ccccc3)oc(c2C(=O)c2ccccc2)c2ccccc2)/c2ccc(Br)cc2)cc1
• Title of publication: Brønsted Acid-Catalyzed Cycloisomerization of But-2-yne-1,4-diols with or without 1,3-Dicarbonyl Compounds to Tri- and Tetrasubstituted Furans
• Authors of publication: Srinivasa Reddy Mothe; Sherman Jun Liang Lauw; Prasath Kothandaraman; Philip Wai Hong Chan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6937 - 6947
• a: 6.0736 ± 0.0002 Å
• b: 9.8371 ± 0.0004 Å
• c: 24.153 ± 0.0011 Å
• α: 80.949 ± 0.003°
• β: 86.31 ± 0.002°
• γ: 78.412 ± 0.002°
• Cell volume: 1395.24 ± 0.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0773
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No