Information card for entry 8103083

Structure parameters

• Chemical name: 2,2'-(cyclohexane-1,2-diyl)diisoindolin-1-one
• Formula: C22 H22 N2 O2
• Calculated formula: C22 H22 N2 O2
• SMILES: c1cc2C(=O)N([C@H]3[C@H](N4Cc5c(C4=O)cccc5)CCCC3)Cc2cc1.c1cc2C(=O)N([C@@H]3[C@@H](N4Cc5c(C4=O)cccc5)CCCC3)Cc2cc1
• Title of publication: Crystal structure of 2,2'-(cyclohexane-1,2-diyl)diisoindolin-1-one, C22H22N2O2
• Authors of publication: Daocheng Xia; Jihuan Yao; Shuang Han; Shaofei Song; Fulin Zhou; Baohua Lv; Cuijin Pei; Weibin Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 1
• Pages of publication: 119
• a: 11.7852 ± 0.0004 Å
• b: 10.1276 ± 0.0004 Å
• c: 15.4341 ± 0.0007 Å
• α: 90°
• β: 92.278 ± 0.004°
• γ: 90°
• Cell volume: 1840.69 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No