Information card for entry 4029675

Structure parameters

• Formula: C17 H21 N O3
• Calculated formula: C17 H21 N O3
• SMILES: [C@H]12C[C@H](O)Cc3c1c1c(o3)c(OC)ccc1CCN(C)C2
• 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: 6.226 ± 0.0003 Å
• b: 8.3026 ± 0.0003 Å
• c: 28.059 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1450.43 ± 0.11 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9506
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No