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Information card for entry 4513564
Preview
| Coordinates | 4513564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H16 N2 O6 S |
|---|---|
| Calculated formula | C15 H16 N2 O6 S |
| SMILES | c1(c(c(c(c[nH+]1)CO)CO)O)C.C1(=O)c2c(cccc2)S(=O)([O-])=N1 |
| Title of publication | Multicomponent Adducts of Pyridoxine: An Evaluation of the Formation of Eutectics and Molecular Salts |
| Authors of publication | Ganduri, Ramesh; Cherukuvada, Suryanarayan; Guru Row, Tayur N. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 7 |
| Pages of publication | 3474 |
| a | 12.1306 ± 0.0003 Å |
| b | 8.6404 ± 0.0002 Å |
| c | 15.1096 ± 0.0004 Å |
| α | 90° |
| β | 110.143 ± 0.003° |
| γ | 90° |
| Cell volume | 1486.82 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.04 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0988 |
| Weighted residual factors for all reflections included in the refinement | 0.1007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
4513564.cif |
| 153926 | 2015-09-04 | cif/ Adding structures of 4513564 via cif-deposit CGI script. |
4513564.cif |
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Users of the data should acknowledge the original authors of the
structural data.