Information card for entry 4031156

Structure parameters

• Formula: C28 H23 N O3
• Calculated formula: C28 H23 N O3
• SMILES: O1C2=C([C@H](C=C1CC(=O)c1ccccc1)c1ccccc1)CN(C2=O)Cc1ccccc1
• Title of publication: Enantioselective Amine-Catalyzed [4 + 2] Annulations of Allene Ketones and 2,3-Dioxopyrrolidine Derivatives: Synthesis of 4H-Pyran Derivatives.
• Authors of publication: Zhang, Shuang; Luo, Yong-Chun; Hu, Xiu-Qin; Wang, Zhu-Yin; Liang, Yong-Min; Xu, Peng-Fei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 14
• Pages of publication: 7288 - 7294
• a: 4.98554 ± 0.00007 Å
• b: 20.3658 ± 0.0004 Å
• c: 21.6733 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2200.59 ± 0.06 ų
• Cell temperature: 293.7 ± 0.2 K
• Ambient diffraction temperature: 293.7 ± 0.2 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: 0.0391
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No