Information card for entry 4038034

Structure parameters

• Formula: C17 H15 N O2
• Calculated formula: C17 H15 N O2
• SMILES: O=C1N2c3c(O[C@H]([C@@H]2CC1)c1ccccc1)cccc3.O=C1N2c3c(O[C@@H]([C@H]2CC1)c1ccccc1)cccc3
• Title of publication: Synthesis of anti Tricyclic Morpholine Derivatives through Iodine(III)-Mediated Intramolecular Umpolung Cycloaddition of Olefins.
• Authors of publication: Feng, Yangyang; Yang, Chenglin; Deng, Qingfu; Xiong, Ruimei; Zhang, Xiaohui; Xiong, Yan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 5.712 ± 0.0012 Å
• b: 11.113 ± 0.002 Å
• c: 11.571 ± 0.002 Å
• α: 104.605 ± 0.003°
• β: 100.4 ± 0.003°
• γ: 103.087 ± 0.003°
• Cell volume: 669.9 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No