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Information card for entry 7224164
Preview
| Coordinates | 7224164.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H17 N3 O5 |
|---|---|
| Calculated formula | C16 H17 N3 O5 |
| SMILES | C(=O)(O)c1c(O)ccc(O)c1.C(=O)(NN=C(C)C)c1ccncc1 |
| Title of publication | The hierarchies of hydrogen bonds in salts/cocrystals of isoniazid and its Schiff base ‒ a case study |
| Authors of publication | Oruganti, Madhavi; Khade, Pavan; Das, Uttam Kumar; Trivedi, Darshak R. |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 19 |
| Pages of publication | 15868 |
| a | 15.2726 ± 0.0007 Å |
| b | 11.581 ± 0.0005 Å |
| c | 9.1189 ± 0.0004 Å |
| α | 90° |
| β | 95.023 ± 0.001° |
| γ | 90° |
| Cell volume | 1606.68 ± 0.12 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0589 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1125 |
| Weighted residual factors for all reflections included in the refinement | 0.1425 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176291 (current) | 2016-02-09 | cif/ Adding structures of 7224164, 7224165, 7224166, 7224167 via cif-deposit CGI script. |
7224164.cif |
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Users of the data should acknowledge the original authors of the
structural data.