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Information card for entry 1543357
Preview
| Coordinates | 1543357.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H14 I N3 S |
|---|---|
| Calculated formula | C18 H14 I N3 S |
| SMILES | IC1c2n(nnc2CSC=1c1ccccc1)Cc1ccccc1 |
| Title of publication | A New Multicomponent Multicatalyst Reaction (MC)(2)R: Chemoselective Cycloaddition and Latent Catalyst Activation for the Synthesis of Fully Substituted 1,2,3-Triazoles. |
| Authors of publication | Yamamoto, Kosuke; Bruun, Theodora; Kim, Jung Yun; Zhang, Lei; Lautens, Mark |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 11 |
| Pages of publication | 2644 - 2647 |
| a | 8.0454 ± 0.0005 Å |
| b | 9.1035 ± 0.0005 Å |
| c | 11.6624 ± 0.0008 Å |
| α | 91.647 ± 0.002° |
| β | 96.901 ± 0.002° |
| γ | 93.582 ± 0.002° |
| Cell volume | 845.76 ± 0.09 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 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 | 0.0195 |
| Residual factor for significantly intense reflections | 0.0153 |
| Weighted residual factors for significantly intense reflections | 0.0324 |
| Weighted residual factors for all reflections included in the refinement | 0.0335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184977 (current) | 2016-08-05 | cif/ Updating files of 1543357 Original log message: Adding full bibliography for 1543357.cif. |
1543357.cif |
| 183092 | 2016-05-25 | cif/ Adding structures of 1543357 via cif-deposit CGI script. |
1543357.cif |
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Users of the data should acknowledge the original authors of the
structural data.