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Information card for entry 2021566
Preview
Coordinates | 2021566.cif |
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Structure factors | 2021566.hkl |
Original IUCr paper | HTML |
Common name | Benzoylmetronidazole‒benzoic acid (1/1) |
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Chemical name | 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒benzoic acid (1/1) |
Formula | C20 H19 N3 O6 |
Calculated formula | C20 H19 N3 O6 |
SMILES | O(C(=O)c1ccccc1)CCn1c(N(=O)=O)cnc1C.OC(=O)c1ccccc1 |
Title of publication | The design of novel metronidazole benzoate structures: exploring stoichiometric diversity |
Authors of publication | Santiago de Oliveira, Yara; Saraiva Costa, Wendell; Ferreira Borges, Poliana; Silmara Alves de Santana, Maria; Ayala, Alejandro Pedro |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 5 |
a | 13.5997 ± 0.0006 Å |
b | 9.0354 ± 0.0004 Å |
c | 16.5974 ± 0.0008 Å |
α | 90° |
β | 108.646 ± 0.002° |
γ | 90° |
Cell volume | 1932.42 ± 0.15 Å3 |
Cell temperature | 300 ± 2 K |
Ambient diffraction temperature | 300.39 K |
Number of distinct elements | 4 |
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 | 0.0653 |
Residual factor for significantly intense reflections | 0.0454 |
Weighted residual factors for significantly intense reflections | 0.1045 |
Weighted residual factors for all reflections included in the refinement | 0.1297 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/2021566.html
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Users of the data should acknowledge the original authors of the
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