Information card for entry 7154671

Structure parameters

• Common name: Szpilman9
• Chemical name: ethyl 3-(tert-butyl)-1-methyl-4,9-dioxo-2,3,4,9-tetrahydro-1H-benzo[f]isoindole-1-carboxylate
• Formula: C20 H23 N O4
• Calculated formula: C20 H23 N O4
• SMILES: O=C1c2c(C(=O)C3=C1[C@H](N[C@@]3(C)C(=O)OCC)C(C)(C)C)cccc2.O=C1c2c(C(=O)C3=C1[C@@H](N[C@]3(C)C(=O)OCC)C(C)(C)C)cccc2
• 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: 11.171 ± 0.0003 Å
• b: 8.589 ± 0.0003 Å
• c: 19.728 ± 0.0007 Å
• α: 90°
• β: 95.532 ± 0.0011°
• γ: 90°
• Cell volume: 1884.04 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No