Information card for entry 1572691

Structure parameters

• Chemical name: 1202_GT_iboga_Wayama
• Formula: C27 H34 N2 O5 Si
• Calculated formula: C27 H34 N2 O5 Si
• SMILES: [Si](CCOC(=O)n1c2c(c3c1cccc3)CCN1[C@@H]3C(=C[C@@H](C[C@]23C(=O)OC)C1)C(=O)C)(C)(C)C.[Si](CCOC(=O)n1c2c(c3c1cccc3)CCN1[C@H]3C(=C[C@H](C[C@@]23C(=O)OC)C1)C(=O)C)(C)(C)C
• Title of publication: Direct photochemical intramolecular [4 + 2] cycloadditions of dehydrosecodine-type substrates for the synthesis of the <i>iboga</i>-type scaffold and divergent [2 + 2] cycloadditions employing micro-flow system.
• Authors of publication: Tay, Gavin; Nishimura, Soushi; Oguri, Hiroki
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 38
• Pages of publication: 15599 - 15609
• a: 21.073 ± 0.006 Å
• b: 6.658 ± 0.002 Å
• c: 21.467 ± 0.006 Å
• α: 90°
• β: 117.635 ± 0.006°
• γ: 90°
• Cell volume: 2668.3 ± 1.3 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2993
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2275
• Weighted residual factors for all reflections included in the refinement: 0.3378
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No