Information card for entry 4033139

Structure parameters

• Formula: C14 H22 O3
• Calculated formula: C14 H22 O3
• SMILES: O(C(=O)[C@@H]1[C@H]2CCCCC2=C[C@@H]([C@@H]1O)CC)C.O(C)C(=O)[C@@H]1[C@H](O)[C@H](CC)C=C2[C@H]1CCCC2
• Title of publication: Intramolecular Diels-Alder Reactions of Tethered Enoate Substituted Furans Induced by Dialkylaluminum Chloride.
• Authors of publication: Riedel, Sibylle; Maichle-Mössmer, Cäcilia; Maier, Martin E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12798 - 12805
• a: 7.142 ± 0.002 Å
• b: 11.87 ± 0.004 Å
• c: 16.292 ± 0.006 Å
• α: 107.677 ± 0.008°
• β: 90.937 ± 0.005°
• γ: 100.663 ± 0.007°
• Cell volume: 1289.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0509
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No