Information card for entry 1545460

Structure parameters

• Formula: C26 H21 N O6
• Calculated formula: C26 H21 N O6
• SMILES: C1(=O)C(=C(c2ccccc2)C(c2ccc(cc2)N(=O)=O)(CC(=O)OCC)O1)c1ccccc1
• Title of publication: Organocatalyzed [3 + 2] Annulation of Cyclopropenones and β-Ketoesters: An Approach to Substituted Butenolides with a Quaternary Center.
• Authors of publication: Li, Xuanyi; Han, Chunhua; Yao, Hequan; Lin, Aijun
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 778 - 781
• a: 16.642 ± 0.016 Å
• b: 13.249 ± 0.012 Å
• c: 10.403 ± 0.01 Å
• α: 90°
• β: 106.747 ± 0.013°
• γ: 90°
• Cell volume: 2196 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1022
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No