Information card for entry 4029677

Structure parameters

• Formula: C20 H29 Br O4 Si
• Calculated formula: C20 H29 Br O4 Si
• SMILES: C1(=CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1Oc1cc(C=O)ccc1OC)Br.C1(=CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1Oc1cc(C=O)ccc1OC)Br
• 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: 12.0338 ± 0.0002 Å
• b: 7.972 ± 0.0001 Å
• c: 23.2133 ± 0.0004 Å
• α: 90°
• β: 97.5273 ± 0.001°
• γ: 90°
• Cell volume: 2207.74 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.05
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No