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Information card for entry 1545442
Preview
| Coordinates | 1545442.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H25 N5 O4 S |
|---|---|
| Calculated formula | C22 H25 N5 O4 S |
| SMILES | S1(=O)(=O)N(Cc2n(nnc2CNc2c1cccc2)Cc1ccccc1)C(=O)OC(C)(C)C |
| Title of publication | 2-Aminobenzenesulfonamide-Containing Cyclononyne as Adjustable Click Reagent for Strain-Promoted Azide-Alkyne Cycloaddition. |
| Authors of publication | Kaneda, Kyosuke; Naruse, Risa; Yamamoto, Syota |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 5 |
| Pages of publication | 1096 - 1099 |
| a | 20.31 ± 0.003 Å |
| b | 9.9126 ± 0.0015 Å |
| c | 22.301 ± 0.004 Å |
| α | 90° |
| β | 105.025 ± 0.002° |
| γ | 90° |
| Cell volume | 4336.3 ± 1.2 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0478 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193364 (current) | 2017-03-04 | cif/ Adding structures of 1545442 via cif-deposit CGI script. |
1545442.cif |
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Users of the data should acknowledge the original authors of the
structural data.