Information card for entry 2216850

Structure parameters

• Chemical name: (E)-2-[4-tert-Butyl-5-(2-chlorobenzyl)thiazol-2-yliminomethyl]phenol
• Formula: C21 H21 Cl N2 O S
• Calculated formula: C21 H21 Cl N2 O S
• SMILES: Clc1c(Cc2sc(nc2C(C)(C)C)/N=C/c2c(cccc2)O)cccc1
• Title of publication: (<i>E</i>)-2-[4-<i>tert</i>-Butyl-5-(2-chlorobenzyl)thiazol-2-yliminomethyl]phenol
• Authors of publication: Gao Cao; Ying-Qi Mang; Ai-Xi Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4862 - o4862
• a: 14.3753 ± 0.0011 Å
• b: 9.8665 ± 0.0008 Å
• c: 14.6565 ± 0.0012 Å
• α: 90°
• β: 114.256 ± 0.001°
• γ: 90°
• Cell volume: 1895.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0991
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes