Information card for entry 1517910

Structure parameters

• Formula: C20 H19 N O3
• Calculated formula: C20 H19 N O3
• SMILES: O=C1N(c2c([C@]31OC(=O)C[C@H]3c1ccccc1)cccc2)CCC
• Title of publication: Chiral Spirooxindole-Butenolide Synthesis through Asymmetric N-Heterocyclic Carbene-Catalyzed Formal (3 + 2) Annulation of 3-Bromoenals and Isatins.
• Authors of publication: Zheng, Chenguang; Yao, Weijun; Zhang, Yucheng; Ma, Cheng
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 5028 - 5031
• a: 15.4159 ± 0.00012 Å
• b: 15.4159 ± 0.00012 Å
• c: 15.6014 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3707.67 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 94
• Hermann-Mauguin space group symbol: P 42 21 2
• Hall space group symbol: P 4n 2n
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No