Information card for entry 1553428

Structure parameters

• Formula: C14 H16 O5
• Calculated formula: C14 H16 O5
• SMILES: o1c(=O)c2[C@H]3CC(=O)[C@@H](O[C@H]3Oc2cc1C)C(C)C.o1c(=O)c2[C@@H]3CC(=O)[C@H](O[C@@H]3Oc2cc1C)C(C)C
• Title of publication: Diastereoselective and regiodivergent oxa-[3 + 2] cycloaddition of Achmatowicz products and cyclic 1,3-dicarbonyl compounds
• Authors of publication: Yu, Jingxun; Ma, Haichen; Yao, Hongliang; Cheng, Hang; Tong, Rongbiao
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 714
• a: 19.5895 ± 0.001 Å
• b: 7.0388 ± 0.0003 Å
• c: 9.2405 ± 0.0004 Å
• α: 90°
• β: 91.626 ± 0.004°
• γ: 90°
• Cell volume: 1273.63 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0674
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No