Information card for entry 1513549

Structure parameters

• Formula: C16 H14 O4
• Calculated formula: C16 H14 O4
• SMILES: O1CC[C@H]2[C@]3([C@@H](CC=C2)C(=O)Oc2c3cccc2)C1=O
• 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: 8.7505 ± 0.0008 Å
• b: 9.3028 ± 0.0007 Å
• c: 15.4206 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1255.3 ± 0.18 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: 0.0369
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No