Information card for entry 4026721

Structure parameters

• Formula: C19 H18 O4
• Calculated formula: C19 H18 O4
• SMILES: o1c(=O)c2C=C([C@@H]3CCCC[C@@H]3c2c2ccccc12)C(=O)OC.o1c(=O)c2C=C([C@H]3CCCC[C@H]3c2c2ccccc12)C(=O)OC
• Title of publication: Synthesis of 6H-Dibenzo[b,d]pyran-6-ones Using the Inverse Electron Demand Diels-Alder Reaction
• Authors of publication: Ian R. Pottie; Penchal Reddy Nandaluru; Wendy L. Benoit; David O. Miller; Louise N. Dawe; Graham J. Bodwell
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9015 - 9030
• a: 7.8462 ± 0.0012 Å
• b: 23.6535 ± 0.0009 Å
• c: 8.3161 ± 0.0006 Å
• α: 90°
• β: 97.932 ± 0.009°
• γ: 90°
• Cell volume: 1528.6 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0831
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No