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Information card for entry 7208823
Preview
| Coordinates | 7208823.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 N2 O3 S |
|---|---|
| Calculated formula | C22 H18 N2 O3 S |
| SMILES | c1(c(cccc1)S(=O)(=O)C)C#Cc1c(cccc1N)NC(=O)c1ccccc1 |
| Title of publication | Investigating the influence of the sulfur oxidation state on solid state conformation |
| Authors of publication | Daly, Carla A.; Eccles, Kevin S.; Bateman, Lorraine M.; O' Boyle, Noel M.; Lawrence, Simon E.; Maguire, Anita R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 23 |
| Pages of publication | 7848 |
| a | 10.511 ± 0.002 Å |
| b | 34.171 ± 0.008 Å |
| c | 11.778 ± 0.003 Å |
| α | 90° |
| β | 113.517 ± 0.005° |
| γ | 90° |
| Cell volume | 3879 ± 1.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.1043 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208823.cif |
| 180419 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/88. |
7208823.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208823.cif |
| 71493 | 2013-01-20 | cif/ Adding structures of 7208821, 7208822, 7208823 via cif-deposit CGI script. |
7208823.cif |
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Users of the data should acknowledge the original authors of the
structural data.