Information card for entry 4035654

Structure parameters

• Formula: C19 H17 N O4
• Calculated formula: C19 H17 N O4
• SMILES: O=C1c2c(O[C@@]31[C@@H](c1ccccc1)[C@@H](NC3)C(=O)OC)cccc2
• Title of publication: Catalytic Asymmetric [3 + 2] Cycloaddition Reaction between Aurones and Isocyanoacetates: Access to Spiropyrrolines via Silver Catalysis.
• Authors of publication: Wang, Zhi-Peng; Xiang, Sichuan; Shao, Pan-Lin; He, Yun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 18
• Pages of publication: 10995 - 11007
• a: 6.50908 ± 0.00006 Å
• b: 8.4466 ± 0.0001 Å
• c: 29.2131 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1606.12 ± 0.03 ų
• Cell temperature: 99.97 ± 0.15 K
• Ambient diffraction temperature: 99.97 ± 0.15 K
• Number of distinct elements: 4
• 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: 0.0403
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.263
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No