Information card for entry 7220692

Structure parameters

• Formula: C20 H17 N O6
• Calculated formula: C20 H17 N O6
• SMILES: O1N2C(=O)c3ccccc3C2(O)C(=C1c1ccc(OC)cc1)C(=O)OCC
• Title of publication: Copper(I)/phosphine-catalyzed tandem carboxylation/annulation of terminal alkynes with ambient pressure of CO2: one-pot access to 3a-hydroxyisoxazolo[3,2-a]isoindol-8(3aH)-ones
• Authors of publication: Xia, JIa-Ning; Yu, Bing; Guo, Chun-Xiang; He, Liang-Nian
• Journal of publication: Green Chem.
• Year of publication: 2015
• a: 7.8241 ± 0.0016 Å
• b: 24.301 ± 0.005 Å
• c: 9.1574 ± 0.0018 Å
• α: 90°
• β: 93.76 ± 0.03°
• γ: 90°
• Cell volume: 1737.4 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.066
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No