Information card for entry 7154670

Structure parameters

• Chemical name: ethyl cis-4,7-dihydroxy-1-methyl-3-(naphthalen-1-yl)isoindoline-1-carboxylat
• Formula: C26 H23 N O4
• Calculated formula: C26 H23 N O4
• SMILES: Oc1c2c(c(O)c3[C@@](N[C@@H](c13)c1c3ccccc3ccc1)(C(=O)OCC)C)cccc2.Oc1c2c(c(O)c3[C@](N[C@H](c13)c1c3ccccc3ccc1)(C(=O)OCC)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: 9.081 ± 0.0006 Å
• b: 11.092 ± 0.0006 Å
• c: 20.597 ± 0.001 Å
• α: 90°
• β: 94.188 ± 0.004°
• γ: 90°
• Cell volume: 2069.1 ± 0.2 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: 0.0531
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No