Information card for entry 4029676

Structure parameters

• Formula: C23 H26 N4 O10
• Calculated formula: C23 H26 N4 O10
• SMILES: [C@H]12C[C@H](O)C[C@H]3[C@@H]1c1c(O3)c(OC)ccc1CC[NH+](C)C2.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[C@@H]12C[C@@H](O)C[C@@H]3[C@H]1c1c(O3)c(OC)ccc1CC[NH+](C)C2.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Synthesis of a D-Ring Isomer of Galanthamine via a Radical-Based Smiles Rearrangement Reaction.
• Authors of publication: Lan, Ping; Jackson, Colin J.; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 14
• Pages of publication: 6759 - 6764
• a: 10.9504 ± 0.0002 Å
• b: 9.5641 ± 0.0002 Å
• c: 21.54 ± 0.0004 Å
• α: 90°
• β: 97.2592 ± 0.0009°
• γ: 90°
• Cell volume: 2237.82 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• 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: 0.0742
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.1196
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9585
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No