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Information card for entry 4516301
Preview
| Coordinates | 4516301.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | ((E)-N'-(phenyl(p-tolyl)methylene)isonicotinohydrazide)_(salicyclic acid), |
|---|---|
| Formula | C27 H23 N3 O4 |
| Calculated formula | C27 H23 N3 O4 |
| SMILES | c1(ccncc1)C(=O)N/N=C(\c1ccccc1)c1ccc(cc1)C.c1(c(cccc1)O)C(=O)O |
| Title of publication | Covalent-Assisted Supramolecular Synthesis: Masking of Amides in Co-Crystal Synthesis using Benzophenone Derivatives |
| Authors of publication | Smith, Mark G.; Forbes, Roy P.; Lemmerer, Andreas |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 8 |
| Pages of publication | 3813 |
| a | 6.6193 ± 0.0002 Å |
| b | 12.3234 ± 0.0003 Å |
| c | 14.418 ± 0.0003 Å |
| α | 98.727 ± 0.002° |
| β | 98.596 ± 0.002° |
| γ | 100.665 ± 0.002° |
| Cell volume | 1123.17 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0735 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516301.cif |
| 231232 | 2019-11-22 | cif/ Adding structures of 4516297, 4516298, 4516299, 4516300, 4516301, 4516302, 4516303, 4516304 via cif-deposit CGI script. |
4516301.cif |
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Users of the data should acknowledge the original authors of the
structural data.