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Information card for entry 2021572
Preview
Coordinates | 2021572.cif |
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Structure factors | 2021572.hkl |
Original IUCr paper | HTML |
Common name | Benzoylmetronidazole‒maleic acid (1/1) |
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Chemical name | 1-[2-(Benzoyloxy)ethyl]-2-methyl-5-nitro-1<i>H</i>-imidazol-3-ium 3-carboxyprop-2-enoate |
Formula | C17 H17 N3 O8 |
Calculated formula | C17 H17 N3 O8 |
SMILES | O(C(=O)c1ccccc1)CCn1c(N(=O)=O)c[nH+]c1C.[O-]C(=O)/C=C\C(=O)O |
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 | 43.13 ± 0.003 Å |
b | 5.7944 ± 0.0004 Å |
c | 15.2645 ± 0.0011 Å |
α | 90° |
β | 109.6 ± 0.003° |
γ | 90° |
Cell volume | 3593.8 ± 0.4 Å3 |
Cell temperature | 302 ± 2 K |
Ambient diffraction temperature | 302.34 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1237 |
Residual factor for significantly intense reflections | 0.0557 |
Weighted residual factors for significantly intense reflections | 0.1173 |
Weighted residual factors for all reflections included in the refinement | 0.1465 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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The link is: https://www.crystallography.net/2021572.html
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