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Information card for entry 1542818
Preview
| Coordinates | 1542818.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C12 H17 Cl N2 O3 S |
|---|---|
| Calculated formula | C12 H17 Cl N2 O3 S |
| SMILES | S(=O)(=O)(N)c1ccccc1Cl.O=C1NCCCCC1 |
| Title of publication | Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals |
| Authors of publication | Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini |
| Journal of publication | IUCrJ |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | 389 - 401 |
| a | 9.8782 ± 0.0006 Å |
| b | 14.172 ± 0.0006 Å |
| c | 10.8753 ± 0.0006 Å |
| α | 90° |
| β | 112.85 ± 0.007° |
| γ | 90° |
| Cell volume | 1403 ± 0.15 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0454 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542818.cif |
| 178181 | 2016-03-13 | cif/ Adding structures of 1542812, 1542813, 1542814, 1542815, 1542816, 1542817, 1542818, 1542819, 1542820, 1542821, 1542822, 1542823, 1542824 via cif-deposit CGI script. |
1542818.cif |
All data in the COD and the database itself are dedicated to the
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CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.