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Information card for entry 1551864
Preview
| Coordinates | 1551864.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | HCTCPR12 |
|---|---|
| Formula | C19 H30 Cl N5 O6 S2 |
| Calculated formula | C19 H30 Cl N5 O6 S2 |
| SMILES | S1(=O)(=O)c2c(cc(Cl)c(S(=O)(=O)N)c2)NCN1.O=C1NCCCCC1.N1C(=O)CCCCC1 |
| 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 | 11.8873 ± 0.0012 Å |
| b | 19.315 ± 0.002 Å |
| c | 21.733 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4990 ± 0.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298.15 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0405 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.1016 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551864.cif |
| 216498 | 2019-06-22 | cif/ Adding structures of 1551854, 1551855, 1551856, 1551857, 1551858, 1551859, 1551860, 1551861, 1551862, 1551863, 1551864 via cif-deposit CGI script. |
1551864.cif |
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Users of the data should acknowledge the original authors of the
structural data.