Information card for entry 4516058

Structure parameters

• Formula: C25 H26 F N O4
• Calculated formula: C25 H26 F N O4
• SMILES: Fc1ccc(C(=O)C2=CN([C@@H]3C(OC)(OC)[C@H]2CC(=O)C3)CCc2ccccc2)cc1.Fc1ccc(C(=O)C2=CN([C@H]3C(OC)(OC)[C@@H]2CC(=O)C3)CCc2ccccc2)cc1
• 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: 11.1233 ± 0.0011 Å
• b: 16.7726 ± 0.0016 Å
• c: 12.5093 ± 0.0013 Å
• α: 90°
• β: 114.965 ± 0.002°
• γ: 90°
• Cell volume: 2115.8 ± 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: 0.0964
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No