Information card for entry 7228529

Structure parameters

• Formula: C21 H28 Cl N2 O5.5
• Calculated formula: C21 H28 Cl N2 O5.5
• SMILES: c1cc(ccc1C(=O)C1=C2N([C@@]3(C([C@H]1CC(=O)C3)(OC)OC)C)CCCN2)Cl.O.O.c1cc(ccc1C(=O)C1=C2N([C@]3(C([C@@H]1CC(=O)C3)(OC)OC)C)CCCN2)Cl.O
• 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: 23.064 ± 0.002 Å
• b: 9.1067 ± 0.0009 Å
• c: 19.757 ± 0.002 Å
• α: 90°
• β: 102.558 ± 0.002°
• γ: 90°
• Cell volume: 4050.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No