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Information card for entry 7211497
Preview
Coordinates | 7211497.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 4-bromo-2-(dimorpholinomethyl)phenol |
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Chemical name | 4-bromo-2-(dimorpholinomethyl)phenol |
Formula | C15 H21 Br N2 O3 |
Calculated formula | C15 H21 Br N2 O3 |
SMILES | C(c1c(ccc(c1)Br)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 | 7.0621 ± 0.0007 Å |
b | 13.9243 ± 0.0014 Å |
c | 16.421 ± 0.0016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1614.8 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0306 |
Residual factor for significantly intense reflections | 0.0266 |
Weighted residual factors for significantly intense reflections | 0.0646 |
Weighted residual factors for all reflections included in the refinement | 0.0664 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
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/7211497.html
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