Information card for entry 4027969

Structure parameters

• Formula: C16 H14 O3
• Calculated formula: C16 H14 O3
• SMILES: O=C1OC(=C(C2OC/C(C1=2)=C\c1ccccc1)C)C
• Title of publication: Regiocontrolled Construction of Furo[3,2-c]pyran-4-one Derivatives by Palladium-Catalyzed Cyclization of Propargylic Carbonates with 4-Hydroxy-2-pyrones
• Authors of publication: Masahiro Yoshida; Tomomi Nakagawa; Kouki Kinoshita; Kozo Shishido
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1687 - 1692
• a: 7.3396 ± 0.0006 Å
• b: 8.7082 ± 0.0006 Å
• c: 9.9553 ± 0.0009 Å
• α: 85.772 ± 0.002°
• β: 74.592 ± 0.003°
• γ: 89.535 ± 0.003°
• Cell volume: 611.71 ± 0.09 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No