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Information card for entry 4128090
Preview
| Coordinates | 4128090.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H13 Br N2 O2 S |
|---|---|
| Calculated formula | C14 H13 Br N2 O2 S |
| SMILES | Brc1ccc(C(NS(=O)(=O)c2ccc(cc2)C)=N)cc1 |
| Title of publication | Direct Transformation of Terminal Alkynes into Amidines by a Silver-Catalyzed Four-Component Reaction. |
| Authors of publication | Liu, Binbin; Ning, Yongquan; Virelli, Matteo; Zanoni, Giuseppe; Anderson, Edward A.; Bi, Xihe |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 4 |
| Pages of publication | 1593 - 1598 |
| a | 11.1833 ± 0.0011 Å |
| b | 12.89 ± 0.0009 Å |
| c | 10.9328 ± 0.0013 Å |
| α | 90° |
| β | 117.046 ± 0.013° |
| γ | 90° |
| Cell volume | 1403.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0974 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1142 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4128090.cif |
| 221221 | 2019-11-03 | cif/ Adding structures of 4128090 via cif-deposit CGI script. |
4128090.cif |
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Users of the data should acknowledge the original authors of the
structural data.