Information card for entry 4027386

Structure parameters

• Formula: C31 H22 O2
• Calculated formula: C31 H22 O2
• SMILES: c1(c(c(c(/C=C/c2ccccc2)o1)c1ccccc1)C(=O)c1ccccc1)c1ccccc1
• 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: 8.9009 ± 0.0008 Å
• b: 17.725 ± 0.0017 Å
• c: 28.318 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4467.7 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1487
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No