Information card for entry 4028693

Structure parameters

• Formula: C21 H17 N O2
• Calculated formula: C21 H17 N O2
• SMILES: O=C1N(C(=O)C2[C@@H]1C[C@H]1CCc3ccccc3C=21)c1ccccc1.O=C1N(C(=O)C2[C@H]1C[C@@H]1CCc3ccccc3C=21)c1ccccc1
• Title of publication: Highly Chemoselective Rauhut-Currier Reaction between Maleimides and Enones and Dual Phosphine-Mediated One-Pot Synthesis of Bicyclic and Polycyclic Skeletons
• Authors of publication: Rong Zhou; Jianfang Wang; Jia Yu; Zhengjie He
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10596 - 10604
• a: 7.091 ± 0.003 Å
• b: 9.47 ± 0.004 Å
• c: 23.278 ± 0.009 Å
• α: 90°
• β: 98.522 ± 0.003°
• γ: 90°
• Cell volume: 1545.9 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No