Information card for entry 1546832

Structure parameters

• Formula: C24 H23 N O4
• Calculated formula: C24 H23 N O4
• SMILES: O=C1N(c2ccc(cc2)C)C(=O)[C@]2(C1)CC(=C[C@H]2c1ccccc1)C(=O)OCC.O=C1N(c2ccc(cc2)C)C(=O)[C@@]2(C1)CC(=C[C@@H]2c1ccccc1)C(=O)OCC
• Title of publication: Phosphine-catalyzed [3 + 2] annulation reaction: highly regio- and diastereoselective synthesis of 2-azaspiro[4.4]nonene-1,3-diones
• Authors of publication: Luo, Wenjun; Hu, Haiwen; Nian, Sanfei; Qi, Liang; Ling, Fei; Zhong, Weihui
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 36
• Pages of publication: 7523 - 7526
• a: 8.6241 ± 0.0004 Å
• b: 12.8186 ± 0.0006 Å
• c: 18.8093 ± 0.0011 Å
• α: 90°
• β: 94.972 ± 0.005°
• γ: 90°
• Cell volume: 2071.52 ± 0.18 ų
• Cell temperature: 297.4 K
• Ambient diffraction temperature: 297.4 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: 0.0902
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No