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Information card for entry 4512025
Preview
| Coordinates | 4512025.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Isoniazid-Caffeic acid |
|---|---|
| Chemical name | Isonicotinohydrazide-3-(3,4-Dihydroxyphenyl)-2-propenoic acid |
| Formula | C15 H15 N3 O5 |
| Calculated formula | C15 H15 N3 O5 |
| SMILES | Oc1cc(ccc1O)/C=C/C(=O)O.O=C(NN)c1ccncc1 |
| 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 | 7.4051 ± 0.0016 Å |
| b | 9.733 ± 0.002 Å |
| c | 10.384 ± 0.002 Å |
| α | 74.183 ± 0.003° |
| β | 84.064 ± 0.004° |
| γ | 78.944 ± 0.003° |
| Cell volume | 705.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0543 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.1236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| 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. |
4512025.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. |
4512025.cif |
| 124326 | 2014-09-27 | cif/ Adding structures of 4512025 via cif-deposit CGI script. |
4512025.cif |
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Users of the data should acknowledge the original authors of the
structural data.