Information card for entry 2240452

Structure parameters

• Common name: 4-Chloro-2-({3-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methyl]imidazolidin-1-yl}methyl)-3,5-dimethylphenol
• Chemical name: 4,4'-Dichloro-3,3',5,5'-tetramethyl-2,2'-[imidazolidine-1,3-diylbis(methylene)]diphenol
• Formula: C21 H26 Cl2 N2 O2
• Calculated formula: C21 H26 Cl2 N2 O2
• SMILES: Clc1c(cc(O)c(CN2CN(CC2)Cc2c(O)cc(c(Cl)c2C)C)c1C)C
• Title of publication: Crystal structure of the di-Mannich base 4,4'-dichloro-3,3',5,5'-tetramethyl-2,2'-[imidazolidine-1,3-diylbis(methylene)]diphenol
• Authors of publication: Rivera, Augusto; Nerio, Luz Stella; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: 312 - 314
• a: 20.1594 ± 0.0011 Å
• b: 17.8088 ± 0.0012 Å
• c: 5.612 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2014.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes