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Information card for entry 4029761
Preview
| Coordinates | 4029761.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H37 N3 O7 S5 |
|---|---|
| Calculated formula | C31 H37 N3 O7 S5 |
| SMILES | c1ccccc1C1=CS(=O)(=O)C=C(N1)c1nc(ccc1)C1=CS(=O)(=O)C=C(N1)c1ccccc1.S(C)(C)=O.S(C)(C)=O.S(C)(C)=O |
| Title of publication | Anion receptors containing thiazine-1,1-dioxide heterocycles as hydrogen bond donors. |
| Authors of publication | Wang, Hong-Bo; Wisner, James A.; Jennings, Michael C. |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2010 |
| Journal volume | 6 |
| Pages of publication | 50 |
| a | 10.6274 ± 0.0005 Å |
| b | 10.8445 ± 0.0007 Å |
| c | 14.7918 ± 0.0011 Å |
| α | 86.69 ± 0.003° |
| β | 87.617 ± 0.003° |
| γ | 81.397 ± 0.003° |
| Cell volume | 1681.81 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0787 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029761.cif |
| 178476 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97. |
4029761.cif |
| 120283 | 2014-07-14 | cif/ Adding structures of 4029761 via cif-deposit CGI script. |
4029761.cif |
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Users of the data should acknowledge the original authors of the
structural data.