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Information card for entry 7153551
Preview
| Coordinates | 7153551.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 N O2 S2 |
|---|---|
| Calculated formula | C19 H21 N O2 S2 |
| SMILES | [C@@H]12CCCC[C@H]1Sc1ccccc1N2S(=O)(=O)c1ccc(cc1)C.[C@H]12CCCC[C@@H]1Sc1ccccc1N2S(=O)(=O)c1ccc(cc1)C |
| Title of publication | An efficient copper-catalyzed synthesis of hexahydro-1H- phenothiazines |
| Authors of publication | Prasad, D. J. C.; Sekar, Govindasamy |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2009 |
| Journal volume | 7 |
| Journal issue | 24 |
| Pages of publication | 5091 - 5097 |
| a | 14.6365 ± 0.0004 Å |
| b | 12.8539 ± 0.0003 Å |
| c | 9.8406 ± 0.0003 Å |
| α | 90° |
| β | 97.759 ± 0.001° |
| γ | 90° |
| Cell volume | 1834.42 ± 0.09 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0641 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1244 |
| Weighted residual factors for all reflections included in the refinement | 0.1456 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153551.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7153551.cif |
| 96663 | 2014-01-29 | cif/ Adding structures of 7153550, 7153551, 7153552, 7153553 via cif-deposit CGI script. |
7153551.cif |
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Users of the data should acknowledge the original authors of the
structural data.