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Information card for entry 2021743
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| Coordinates | 2021743.cif |
|---|---|
| Structure factors | 2021743.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[(Dimethylamino)(iminiumyl)methyl]guanidine (butylcarbamoyl)[(4-methylbenzene)sulfonyl]azanide |
|---|---|
| Formula | C16 H29 N7 O3 S |
| Calculated formula | C16 H29 N7 O3 S |
| SMILES | S(=O)([O-])(=NC(=O)NCCCC)c1ccc(cc1)C.NC(=NC(N)=[N+](C)C)N |
| Title of publication | A tolbutamide‒metformin salt based on antidiabetic drug combinations: synthesis, crystal structure analysis and pharmaceutical properties |
| Authors of publication | Jia, Lina; Wu, Songgu; Gong, Junbo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 9 |
| a | 7.9854 ± 0.0016 Å |
| b | 28.569 ± 0.006 Å |
| c | 8.8257 ± 0.0018 Å |
| α | 90° |
| β | 91.61 ± 0.03° |
| γ | 90° |
| Cell volume | 2012.7 ± 0.7 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113.15 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 | 0.0709 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1491 |
| Weighted residual factors for all reflections included in the refinement | 0.1581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217539 (current) | 2019-08-15 | cif/ hkl/ Adding structures of 2021743 via cif-deposit CGI script. |
2021743.cif 2021743.hkl |
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