Information card for entry 2230625

Structure parameters

• Chemical name: 2-{(1<i>S</i>*,2<i>S</i>*)-2-[(<i>E</i>)-(2,4- Dihydroxybenzylidene)amino]cyclohexyl}isoindoline-1,3-dione
• Formula: C21 H20 N2 O4
• Calculated formula: C21 H20 N2 O4
• SMILES: c1(cc(ccc1/C=N/[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2C1=O)O)O
• Title of publication: 2-{(1<i>S</i>*,2<i>S</i>*)-2-[(<i>E</i>)-(2,4-Dihydroxybenzylidene)amino]cyclohexyl}isoindoline-1,3-dione
• Authors of publication: Liu, Zhi-Jian; Fu, Xiang-Kai; Hu, Zhong-Kai; Wu, Xiao-Ju; Wu, Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1562
• a: 9.0247 ± 0.0003 Å
• b: 11.7748 ± 0.0004 Å
• c: 17.8585 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1897.72 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes