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Information card for entry 1518937
Preview
| Coordinates | 1518937.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H15 N O4 S |
|---|---|
| Calculated formula | C13 H15 N O4 S |
| SMILES | S1(=O)(=O)C[C@H]2OC(=O)[C@@H]1CN(C2)Cc1ccccc1.S1(=O)(=O)C[C@@H]2OC(=O)[C@H]1CN(C2)Cc1ccccc1 |
| Title of publication | Design, Synthesis, and Characterization of SO2-Containing Azabicyclo[3.n.1]alkanes: Promising Building Blocks for Drug Discovery. |
| Authors of publication | Druzhenko, Tetiana; Denisenko, Olexandr; Kheylik, Yuri; Zozulya, Sergey; Shishkina, Svitlana S.; Tolmachev, Andrei; Mykhailiuk, Pavel K. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 8 |
| Pages of publication | 1922 - 1925 |
| a | 6.7205 ± 0.0008 Å |
| b | 8.781 ± 0.0011 Å |
| c | 11.3856 ± 0.0016 Å |
| α | 103.22 ± 0.012° |
| β | 104.242 ± 0.011° |
| γ | 92.033 ± 0.01° |
| Cell volume | 630.98 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1355 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.1302 |
| Weighted residual factors for all reflections included in the refinement | 0.1563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518937.cif |
| 138311 | 2015-06-05 | cif/ Updating files of 1518936, 1518937, 1518938, 1518939, 1518940, 1518941 Original log message: Adding full bibliography for 1518936--1518941.cif. |
1518937.cif |
| 134553 | 2015-04-01 | cif/ Adding structures of 1518937 via cif-deposit CGI script. |
1518937.cif |
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Users of the data should acknowledge the original authors of the
structural data.