Information card for entry 1502279

Structure parameters

• Formula: C17 H20 O4
• Calculated formula: C17 H20 O4
• SMILES: O1c2c(cccc2)[C@H]([C@@H](C1=O)C(=O)OC(C)(C)C)CC=C
• Title of publication: Catalytic asymmetric conjugate allylation of coumarins.
• Authors of publication: Kuang, Yulong; Liu, Xiaohua; Chang, Lu; Wang, Min; Lin, Lili; Feng, Xiaoming
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 3814 - 3817
• a: 8.5637 ± 0.0013 Å
• b: 12.1843 ± 0.0018 Å
• c: 15.3 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1596.4 ± 0.4 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: 0.0352
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No