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Information card for entry 4512020
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Coordinates | 4512020.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Isoniazid-Ferulic acid |
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Chemical name | Isonicotinohydrazide-(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
Formula | C16 H17 N3 O5 |
Calculated formula | C16 H17 N3 O5 |
SMILES | O=C(NN)c1ccncc1.OC(=O)/C=C/c1cc(OC)c(O)cc1 |
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 | 7.3931 ± 0.0008 Å |
b | 7.5175 ± 0.001 Å |
c | 15.0471 ± 0.0016 Å |
α | 82.133 ± 0.01° |
β | 77.444 ± 0.009° |
γ | 73.205 ± 0.01° |
Cell volume | 779 ± 0.16 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0501 |
Residual factor for significantly intense reflections | 0.0376 |
Weighted residual factors for significantly intense reflections | 0.0923 |
Weighted residual factors for all reflections included in the refinement | 0.1009 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179667 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/20. |
4512020.cif |
126852 | 2014-11-11 | cif/ Updating files of 4512020, 4512021, 4512022, 4512023, 4512024, 4512025 Original log message: Adding full bibliography for 4512020--4512025.cif. |
4512020.cif |
124321 | 2014-09-27 | cif/ Adding structures of 4512020 via cif-deposit CGI script. |
4512020.cif |
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Users of the data should acknowledge the original authors of the
structural data.