Information card for entry 7154978

Structure parameters

• Chemical name: 2-(2-hydroxy-2-phenylcyclohexyloxy)isoindoline-1,3-dione
• Formula: C20 H19 N O4
• Calculated formula: C20 H19 N O4
• SMILES: C1(=O)c2c(C(=O)N1O[C@@H]1[C@@](CCCC1)(c1ccccc1)O)cccc2.C1(=O)c2c(C(=O)N1O[C@H]1[C@](CCCC1)(c1ccccc1)O)cccc2
• Title of publication: Iron(iii)-catalyzed aerobic dioxygenation of styrenes using N-hydroxyphthalimide and N-hydroxybenzotriazole.
• Authors of publication: Bag, Raghunath; Sar, Dinabandhu; Punniyamurthy, Tharmalingam
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3246 - 3255
• a: 14.19 ± 0.03 Å
• b: 16.5 ± 0.03 Å
• c: 7.736 ± 0.015 Å
• α: 90°
• β: 101.18 ± 0.03°
• γ: 90°
• Cell volume: 1777 ± 6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No