Information card for entry 1513548

Structure parameters

• Formula: C18 H18 O5
• Calculated formula: C18 H18 O5
• SMILES: O1C(=O)[C@]2([C@@H](CC=O)C=CC[C@@H]2C(=O)OCC)c2c1cccc2
• Title of publication: Asymmetric Diels-Alder reaction of 3-olefinic benzofuran-2-ones and polyenals: construction of chiral spirocyclic benzofuran-2-ones.
• Authors of publication: Li, Xin; Lin, Mao-Hui; Han, Yu; Wang, Feng; Cheng, Jin-Pei
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 114 - 117
• a: 9.6305 ± 0.0019 Å
• b: 11.802 ± 0.002 Å
• c: 13.8 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1568.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No