Information card for entry 7228530

Structure parameters

• Formula: C21 H26 N2 O4
• Calculated formula: C21 H26 N2 O4
• SMILES: N12[C@H]3C(OC)([C@H](CC(=O)[C@H]3C)C(=C2NCCC1)C(=O)c1ccccc1)OC.N12[C@@H]3C(OC)([C@@H](CC(=O)[C@@H]3C)C(=C2NCCC1)C(=O)c1ccccc1)OC
• Title of publication: An environmentally benign double Michael addition reaction of heterocyclic ketene aminals with quinone monoketals for diastereoselective synthesis of highly functionly morphan derivatives in water
• Authors of publication: Ma, Yulu; Wang, Kai-Min; Huang, Rong; Lin, Jun; Yan, Sheng-Jiao
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 14.6978 ± 0.0015 Å
• b: 12.2595 ± 0.0012 Å
• c: 21.83 ± 0.002 Å
• α: 90°
• β: 108.609 ± 0.001°
• γ: 90°
• Cell volume: 3727.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No