Information card for entry 1502110

Structure parameters

• Formula: C22 H31 N O5 Si
• Calculated formula: C22 H31 N O5 Si
• SMILES: [Si](Oc1c2C(=O)O[C@H]([C@@H](Cc3ncoc3)C)[C@H](O)c2ccc1C)(C)(C)C(C)(C)C
• Title of publication: Regiocontrolled rearrangement of isobenzofurans.
• Authors of publication: Egan, Ben A.; Paradowski, Michael; Thomas, Lynne H.; Marquez, Rodolfo
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2086 - 2089
• a: 10.7398 ± 0.0003 Å
• b: 8.2057 ± 0.0002 Å
• c: 25.488 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2246.2 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0534
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No