Information card for entry 4033162

Structure parameters

• Formula: C23 H20 O2
• Calculated formula: C23 H20 O2
• SMILES: o1c(C(=O)c2ccccc2)c2CC(=C(Cc2c1c1ccccc1)C)C
• Title of publication: One-Pot Synthesis of α-Carbonyl Bicyclic Furans via a Sequential Diels-Alder/5-Exo-Dig Cyclization/Oxidation Reaction.
• Authors of publication: Hamal, Khagendra B.; Chalifoux, Wesley A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12920 - 12927
• a: 4.9054 ± 0.0004 Å
• b: 30.944 ± 0.002 Å
• c: 11.0135 ± 0.0008 Å
• α: 90°
• β: 94.3203 ± 0.0013°
• γ: 90°
• Cell volume: 1667 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No