Information card for entry 1518642

Structure parameters

• Formula: C13 H12 O3
• Calculated formula: C13 H12 O3
• SMILES: O=C1OCC(=C\CO)/C(=C1)c1ccccc1
• Title of publication: Fully Substituted Pyranones via Quasi-Heterogeneous Genuinely Ligand-Free Migita-Stille Coupling of Iodoacrylates.
• Authors of publication: Kratochvíl, Jiří; Novák, Zdeněk; Ghavre, Mukund; Nováková, Lucie; Růžička, Aleš; Kuneš, Jiří; Pour, Milan
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 520 - 523
• a: 9.562 ± 0.0005 Å
• b: 10.2591 ± 0.0006 Å
• c: 10.618 ± 0.0003 Å
• α: 87.713 ± 0.004°
• β: 85.512 ± 0.004°
• γ: 88.206 ± 0.005°
• Cell volume: 1037.16 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 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 all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No