Information card for entry 2227847

Structure parameters

• Chemical name: 2-[4-<i>tert</i>-Butyl-5-(2-chlorobenzyl)-1,3-thiazol-2-yl]isoindoline-1,3-dione
• Formula: C22 H19 Cl N2 O2 S
• Calculated formula: C22 H19 Cl N2 O2 S
• SMILES: Clc1c(Cc2sc(nc2C(C)(C)C)N2C(=O)c3ccccc3C2=O)cccc1
• Title of publication: 2-[4-<i>tert</i>-Butyl-5-(2-chlorobenzyl)-1,3-thiazol-2-yl]isoindoline-1,3-dione
• Authors of publication: Yao, Zhi-Gang; Peng, Jun-Mei; Huo, Su-Fang; Hu, Ai-Xi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2940
• a: 7.8357 ± 0.0004 Å
• b: 8.1587 ± 0.0004 Å
• c: 16.1487 ± 0.0008 Å
• α: 100.404 ± 0.001°
• β: 95.897 ± 0.001°
• γ: 96.49 ± 0.001°
• Cell volume: 1000.85 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes