Information card for entry 4025074

Structure parameters

• Formula: C14 H12 O3
• Calculated formula: C14 H12 O3
• SMILES: o1c2ccccc2c2OC(C=Cc2c1=O)(C)C
• Title of publication: Metal-Free Brønsted Acid Catalyzed Formal [3 + 3] Annulation. Straightforward Synthesis of Dihydro-2H-Chromenones, Pyranones, and Tetrahydroquinolinones
• Authors of publication: Julie Moreau; Claudie Hubert; Jessika Batany; Loic Toupet; Thierry Roisnel; Jean-Pierre Hurvois; Jean-Luc Renaud
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8963 - 8973
• a: 7.9151 ± 0.0005 Å
• b: 13.3763 ± 0.0008 Å
• c: 11.229 ± 0.0007 Å
• α: 90°
• β: 107.127 ± 0.005°
• γ: 90°
• Cell volume: 1136.15 ± 0.12 ų
• Cell temperature: 110 ± 1 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: 0.0457
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No