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Information card for entry 7211496
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Coordinates | 7211496.cif |
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Original paper (by DOI) | HTML |
Common name | 2-(dimorpholinomethyl)phenol |
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Chemical name | 2-(dimorpholinomethyl)phenol |
Formula | C15 H22 N2 O3 |
Calculated formula | C15 H22 N2 O3 |
SMILES | C(c1c(cccc1)O)(N1CCOCC1)N1CCOCC1 |
Title of publication | Molecular design and QSAR study of low acute toxicity biocides with 4,4′-dimorpholyl-methane core obtained by microwave-assisted synthesis |
Authors of publication | Hernández-Altamirano, Raúl; Mena-Cervantes, Violeta Y.; Perez-Miranda, Sandra; Fernández, Francisco J.; Flores-Sandoval, Cesar Andres; Barba, Victor; Beltrán, Hiram I.; Zamudio-Rivera, Luis S. |
Journal of publication | Green Chemistry |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 6 |
Pages of publication | 1036 |
a | 12.2357 ± 0.0012 Å |
b | 7.5855 ± 0.0008 Å |
c | 31.232 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2898.8 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0792 |
Residual factor for significantly intense reflections | 0.0661 |
Weighted residual factors for significantly intense reflections | 0.1404 |
Weighted residual factors for all reflections included in the refinement | 0.1466 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.268 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7211496.html
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