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Information card for entry 4506727
Preview
| Coordinates | 4506727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C5 H5 N O3 S |
|---|---|
| Calculated formula | C5 H5 N O3 S |
| SMILES | c1c(ccc[nH+]1)S(=O)(=O)[O-] |
| Title of publication | Crystal Structures of Pyridine Sulfonamides and Sulfonic Acids |
| Authors of publication | Akiri, Kalyanachakravarthi; Cherukuvada, Suryanarayan; Rana, Soumendra; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 4567 |
| a | 7.1874 ± 0.0003 Å |
| b | 11.4435 ± 0.0005 Å |
| c | 14.9673 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1231.05 ± 0.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0442 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.1016 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506727.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4506727.cif |
| 179603 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/67. |
4506727.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506727.cif |
| 71785 | 2013-01-21 | cif/ Adding structures of 4506727 via cif-deposit CGI script. |
4506727.cif |
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Users of the data should acknowledge the original authors of the
structural data.