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Information card for entry 1505208
Preview
| Coordinates | 1505208.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1:1 complex of saccharin and bipyridine-N,N'-oxide |
|---|---|
| Formula | C24 H18 N4 O8 S2 |
| Calculated formula | C24 H18 N4 O8 S2 |
| SMILES | S1(=O)(=O)NC(=O)c2c1cccc2.S1(=O)(=O)NC(=O)c2c1cccc2.O=n1ccc(cc1)c1ccn(=O)cc1 |
| Title of publication | Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides |
| Authors of publication | Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini |
| Journal of publication | Molecular Pharmaceutics |
| Year of publication | 2007 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 417 |
| a | 6.5207 ± 0.0004 Å |
| b | 14.0377 ± 0.0009 Å |
| c | 13.1232 ± 0.0009 Å |
| α | 90° |
| β | 104.28 ± 0.001° |
| γ | 90° |
| Cell volume | 1164.12 ± 0.13 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.0954 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505208.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505208.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505208.cif |
| 45417 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505208 via cif-deposit CGI script. |
1505208.cif |
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