Information card for entry 7154669

Structure parameters

• Common name: Szpilman12
• Chemical name: methyl 3-isopropyl-1-methyl-4,9-dioxo-2,3,4,9-tetrahydro-1H-benzo[f]isoindole-1-carboxylate
• Formula: C18 H19 N O4
• Calculated formula: C18 H19 N O4
• SMILES: O=C1c2c(C(=O)C3=C1[C@@H](N[C@@]3(C(=O)OC)C)C(C)C)cccc2.O=C1c2c(C(=O)C3=C1[C@H](N[C@]3(C(=O)OC)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: 15.518 ± 0.0004 Å
• b: 12.321 ± 0.0005 Å
• c: 9.057 ± 0.0008 Å
• α: 90°
• β: 106.742 ± 0.003°
• γ: 90°
• Cell volume: 1658.27 ± 0.17 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: 0.0573
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No