Information card for entry 7025856

Structure parameters

• Formula: C14 H12 O3
• Calculated formula: C14 H12 O3
• SMILES: O=C(c1ccccc1)c1oc(c(c1)C(=O)C)C
• Title of publication: Synthesis of 2-acylfurans from 3-(1-alkynyl)-2-alken-1-ones via the oxidation of gold-carbene intermediates by H2O2.
• Authors of publication: Wang, Tao; Zhang, Junliang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 18
• Pages of publication: 4270 - 4273
• a: 9.6681 ± 0.0006 Å
• b: 10.6721 ± 0.0006 Å
• c: 11.7312 ± 0.0007 Å
• α: 90°
• β: 108.073 ± 0.002°
• γ: 90°
• Cell volume: 1150.69 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No