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Information card for entry 1551859
Preview
| Coordinates | 1551859.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | FUROSCPR |
|---|---|
| Formula | C18 H22 Cl N3 O6 S |
| Calculated formula | C18 H22 Cl N3 O6 S |
| SMILES | S(=O)(=O)(c1cc(C(=O)O)c(NCc2occc2)cc1Cl)N.O=C1NCCCCC1 |
| Title of publication | Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides |
| Authors of publication | Bolla, Geetha; Nangia, Ashwini |
| Journal of publication | IUCrJ |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 4 |
| a | 8.5442 ± 0.0006 Å |
| b | 11.3615 ± 0.0008 Å |
| c | 12.1409 ± 0.0008 Å |
| α | 63.447 ± 0.001° |
| β | 88.724 ± 0.001° |
| γ | 75.712 ± 0.001° |
| Cell volume | 1016.37 ± 0.12 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298.15 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1514 |
| Weighted residual factors for all reflections included in the refinement | 0.1566 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216498 (current) | 2019-06-22 | cif/ Adding structures of 1551854, 1551855, 1551856, 1551857, 1551858, 1551859, 1551860, 1551861, 1551862, 1551863, 1551864 via cif-deposit CGI script. |
1551859.cif |
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Users of the data should acknowledge the original authors of the
structural data.