Information card for entry 4033140

Structure parameters

• Formula: C12 H16 O3
• Calculated formula: C12 H16 O3
• SMILES: O(C(=O)C1=C(CC=C2C1CCCC2)O)C
• 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: 7.1832 ± 0.0018 Å
• b: 8.55 ± 0.002 Å
• c: 9.308 ± 0.002 Å
• α: 104.927 ± 0.003°
• β: 105.219 ± 0.003°
• γ: 98.265 ± 0.004°
• Cell volume: 519.1 ± 0.2 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No