Information card for entry 2230271

Structure parameters

• Chemical name: 2-{(1<i>R</i>,2<i>R</i>)-2-[Bis(4-methylbenzyl)amino]cyclohexyl}isoindoline- 1,3-dione
• Formula: C30 H32 N2 O2
• Calculated formula: C30 H32 N2 O2
• SMILES: [C@H]1(CCCC[C@H]1N(Cc1ccc(cc1)C)Cc1ccc(cc1)C)N1C(=O)c2c(C1=O)cccc2
• Title of publication: 2-{(1<i>R</i>,2<i>R</i>)-2-[Bis(4-methylbenzyl)amino]cyclohexyl}isoindoline-1,3-dione
• Authors of publication: Li, Chao; Fu, Xiang-Kai; Wu, Chuan-Long; Huang, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1483
• a: 12.472 ± 0.002 Å
• b: 9.2853 ± 0.0017 Å
• c: 12.505 ± 0.002 Å
• α: 90°
• β: 115.305 ± 0.002°
• γ: 90°
• Cell volume: 1309.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes