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Information card for entry 1553623
Preview
| Coordinates | 1553623.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H21 N5 O2 Si |
|---|---|
| Calculated formula | C20 H21 N5 O2 Si |
| SMILES | n1(nnc(c1c1cn(c2ccccc12)C)[Si](C)(C)C)c1ccc(cc1)N(=O)=O |
| Title of publication | Regioselective Zn(OAc)2-catalyzed azide–alkyne cycloaddition in water: the green click-chemistry |
| Authors of publication | Morozova, Maria A.; Yusubov, Mekhman S.; Kratochvil, Bohumil; Eigner, Václav; Bondarev, Alexander A.; Yoshimura, Akira; Saito, Akio; Zhdankin, Viktor V.; Trusova, Marina E.; Postnikov, Pavel S. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 978 |
| a | 9.4684 ± 0.0003 Å |
| b | 10.4692 ± 0.0004 Å |
| c | 12.771 ± 0.0004 Å |
| α | 96.2634 ± 0.0012° |
| β | 95.7478 ± 0.0012° |
| γ | 113.644 ± 0.0011° |
| Cell volume | 1138.27 ± 0.07 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Ambient diffracton pressure | 101 kPa |
| 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 | 0.0524 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for all reflections | 0.1317 |
| Weighted residual factors for significantly intense reflections | 0.1269 |
| Weighted residual factors for all reflections included in the refinement | 0.1317 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0042 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1553623.cif |
| 235218 | 2019-11-23 | cif/ Adding structures of 1553622, 1553623, 1553624, 1553625 via cif-deposit CGI script. |
1553623.cif |
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Users of the data should acknowledge the original authors of the
structural data.