Information card for entry 4025075

Structure parameters

• Formula: C16 H20 O2
• Calculated formula: C16 H20 O2
• SMILES: O=C1CCCC2=C1C=C1[C@H](O2)C[C@H]2C[C@@H]1C2(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: 6.0871 ± 0.0003 Å
• b: 8.8078 ± 0.0005 Å
• c: 24.0887 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1291.49 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No