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Information card for entry 2240452
Preview
Coordinates | 2240452.cif |
---|---|
Structure factors | 2240452.hkl |
Original paper (by DOI) | HTML |
Common name | 4-Chloro-2-({3-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methyl]imidazolidin-1-yl}methyl)-3,5-dimethylphenol |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2240452.html
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