Information card for entry 1554264

Structure parameters

• Chemical name: 1-[4-(2-Hydroxyphenyl)-2-methyl-4,5-dihydrofuran-3-yl]ethanone
• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: O=C(C)C1=C(OCC1c1ccccc1O)C
• Title of publication: Domino construction of a bullataketal core via double bond cleavage in activated dihydrofurans
• Authors of publication: Ivanov, Konstantin L.; Vatsouro, Ivan M.; Bezzubov, Stanislav I.; Melnikov, Mikhail Ya.; Budynina, Ekaterina M.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 1655
• a: 9.944 ± 0.005 Å
• b: 16.675 ± 0.008 Å
• c: 15.179 ± 0.007 Å
• α: 90°
• β: 108.38 ± 0.04°
• γ: 90°
• Cell volume: 2389 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1516
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No