Information card for entry 4516057

Structure parameters

• Formula: C16 H22 F3 N O5
• Calculated formula: C16 H22 F3 N O5
• SMILES: FC(F)(F)C1=C([C@@H]2C(OCC)(OCC)[C@H](N1)CC(=O)C2)C(=O)OCC.FC(F)(F)C1=C([C@H]2C(OCC)(OCC)[C@@H](N1)CC(=O)C2)C(=O)OCC
• Title of publication: Site-Selective Reaction of Enaminones and Enamine Esters for the Synthesis of Novel Diverse Morphan Derivatives.
• Authors of publication: Hu, Xing-Mei; Zhou, Bei; Yang, Chang-Long; Lin, Jun; Yan, Sheng-Jiao
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 5994 - 6005
• a: 8.7813 ± 0.0011 Å
• b: 8.4703 ± 0.0011 Å
• c: 24.136 ± 0.003 Å
• α: 90°
• β: 93.158 ± 0.002°
• γ: 90°
• Cell volume: 1792.5 ± 0.4 ų
• Cell temperature: 297.15 K
• Ambient diffraction temperature: 297.15 K
• Number of distinct elements: 5
• 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: 0.1088
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No