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Information card for entry 4512023
Preview
Coordinates | 4512023.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Isoniazid-Vanillic acid |
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Chemical name | Isonicotinohydrazide-4-Hydroxy-3-methoxybenzoic acid |
Formula | C14 H15 N3 O5 |
Calculated formula | C14 H15 N3 O5 |
SMILES | O(c1cc(C(=O)O)ccc1O)C.c1(ccncc1)C(=O)NN |
Title of publication | Cocrystals of the Tuberculosis Drug Isoniazid: Polymorphism, Isostructurality, and Stability |
Authors of publication | Swapna, Battini; Maddileti, D.; Nangia, Ashwini |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 11 |
Pages of publication | 5991 |
a | 25.379 ± 0.003 Å |
b | 4.9943 ± 0.0006 Å |
c | 22.281 ± 0.003 Å |
α | 90° |
β | 91.741 ± 0.012° |
γ | 90° |
Cell volume | 2822.8 ± 0.6 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 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 | 0.1938 |
Residual factor for significantly intense reflections | 0.0624 |
Weighted residual factors for significantly intense reflections | 0.0687 |
Weighted residual factors for all reflections included in the refinement | 0.1108 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.896 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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