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Information card for entry 1553966
Preview
| Coordinates | 1553966.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-n-Butyl-4-phenyl-3,4-dihydro-2H-benzo[e][1,2]thiazine 1,1-dioxide |
|---|---|
| Formula | C18 H21 N O2 S |
| Calculated formula | C18 H21 N O2 S |
| SMILES | S1(=O)(=O)N[C@H]([C@@H](c2c1cccc2)c1ccccc1)CCCC |
| Title of publication | Synthesis of chiral sultams with two adjacent stereocenters via palladium-catalyzed dynamic kinetic resolution |
| Authors of publication | Song, Bo; Chen, Mu-Wang; Zhou, Yong-Gui |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 7 |
| Pages of publication | 1113 |
| a | 9.4077 ± 0.0015 Å |
| b | 9.9254 ± 0.0016 Å |
| c | 17.562 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1639.9 ± 0.5 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0932 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.1375 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553966.cif |
| 236214 | 2019-11-24 | cif/ Adding structures of 1553966 via cif-deposit CGI script. |
1553966.cif |
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Users of the data should acknowledge the original authors of the
structural data.