Information card for entry 7154667

Structure parameters

• Chemical name: Ethyl-2-hydroxy-3-mesityl-1-methyl-4,9-bis((triisopropylsilyl)oxy)-2,3-dihydro-1H-benzo[f]isoindole-1-carboxylate
• Formula: C43 H67 N O5 Si2
• Calculated formula: C43 H67 N O5 Si2
• SMILES: [Si](Oc1c2ccccc2c(O[Si](C(C)C)(C(C)C)C(C)C)c2c1[C@@](N(O)[C@@H]2c1c(cc(cc1C)C)C)(C)C(=O)OCC)(C(C)C)(C(C)C)C(C)C.[Si](Oc1c2ccccc2c(O[Si](C(C)C)(C(C)C)C(C)C)c2c1[C@](N(O)[C@H]2c1c(cc(cc1C)C)C)(C)C(=O)OCC)(C(C)C)(C(C)C)C(C)C
• Title of publication: Synthesis and stability of cyclic α-hydrogen nitroxides.
• Authors of publication: Toledo, Hila; Amar, Michal; Bar, Sukanta; Iron, Mark A.; Fridman, Natalia; Tumanskii, Boris; Shimon, Linda J. W.; Botoshansky, Mark; Szpilman, Alex M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 43
• Pages of publication: 10726 - 10733
• a: 9.644 ± 0.004 Å
• b: 12.021 ± 0.006 Å
• c: 18.923 ± 0.006 Å
• α: 86.145 ± 0.014°
• β: 85.326 ± 0.01°
• γ: 85.326 ± 0.019°
• Cell volume: 2175.1 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No