Information card for entry 1506070

Structure parameters

• Formula: C19 H14 O3
• Calculated formula: C19 H14 O3
• SMILES: O=C1C=C(OC1(OC)C#Cc1ccccc1)c1ccccc1
• Title of publication: Gold-catalyzed highly efficient access to 3(2H)-furanones from 2-oxo-3-butynoates and related compounds.
• Authors of publication: Liu, Yuanhong; Liu, Meina; Guo, Shenghai; Tu, Huamin; Zhou, Yebing; Gao, Hongjun
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 16
• Pages of publication: 3445 - 3448
• a: 5.7583 ± 0.001 Å
• b: 8.5763 ± 0.0015 Å
• c: 30.482 ± 0.006 Å
• α: 90°
• β: 90.316 ± 0.004°
• γ: 90°
• Cell volume: 1505.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1379
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.76
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No